CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197050_m2_p7 (2539901)

Formula C₄₈H₇₆N₄O₄

MW 773.15

InChIKey XTJUMAZAKCSSSA-WPKQWSPBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 137

Rotat_Bonds 23

Unbranched_Chain 18

Chiral_Centers 6

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 3

XLogP3 0

XLogP 8.76

logP 7.0804

PSA 131.88

MR 233.416

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.92226

PM7_Total_Energy_ev -8837.45611

PM7_Electronic_Energy_ev -128128.75645

PM7_Dipole_Debye 37.21779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.835

PM7_LUMO_Energy_ev -4.841

PM7_COSMO_Area_square_ang 699.26

PM7_COSMO_Volue_cubic_ang 1057.53

PM7_Electron_Affinity_ev 4.841

PM7_Ionization_Energy_ev 11.835

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -8.338

PM7_Electronigativity_ev 8.338

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 9.940269373748928

OPENEYE_Name 3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-[8-[3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propylammonio]octyl]ammonium

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)C4(CCCC5(C4CCc6c5cc(cc6)O)C)C)C)C)O

Canonical_SMILES Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C

InChI 1/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/p+2/fC48H76N4O4/h49-52H/q+2

InChI_3D 1S/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/p+2/t41-,42-,45-,46-,47+,48+/m1/s1

AuxInfo 1/1/N:31,32,33,34,35,36,37,38,39,40,19,20,41,42,1,2,15,16,3,4,17,18,21,22,23,24,43,44,47,48,45,46,5,6,7,8,11,12,9,10,25,26,13,14,27,28,29,30,51,52,49,50,55,56,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;s7;s8;s15;s16;;;s19;s20;s19;s20;s17;s18;s9s21s25;s10s22s26;s13s23s25;s14s24s26;s27;s28;s29;s30;;s35;s35;s36;s37;s38;;;s39;s40;s41;s42;s41;s42;s13s45;s14s46;s43s47;s44s48;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s55;s56;s51;s52;/rC:.5098,.866,0;-8.9643,.6028,0;;-9.9098,.9431,0;1.5058,-.8814,0;-9.3149,2.5833,0;1.5098,.8605,0;-8.1986,1.2461,0;2.0078,-.0133,0;-8.374,2.2364,0;.4981,-.8737,0;-10.085,1.9334,0;5.4788,1.1931,0;-4.9332,3.5266,0;2.0203,1.7335,0;-7.2481,.9008,0;3.0288,1.7326,0;-6.473,1.546,0;4.5328,-.9029,0;-7.0004,4.5343,0;3.5212,-.8973,0;-7.7749,3.8835,0;5.0414,-.0275,0;-6.0497,4.186,0;3.5288,.8513,0;-6.6516,2.5434,0;3.0202,-.024,0;-7.6021,2.8916,0;4.5383,.8534,0;-5.8738,3.1869,0;2.526,.8453,0;-7.4267,1.9071,0;4.3648,1.8382,0;-5.3778,2.3185,0;4.2959,5.9396,0;3.3554,5.5999,0;5.2364,6.2793,0;2.4149,5.2601,0;6.177,6.6191,0;1.4744,4.9204,0;7.5359,2.857,0;-2.2877,3.5615,0;6.5167,5.6785,0;.5338,4.5807,0;6.5954,2.5173,0;-3.2282,3.2217,0;7.1962,3.7975,0;-1.3472,3.9012,0;5.6549,2.1775,0;-4.1688,2.882,0;6.8564,4.738,0;-.4067,4.2409,0;6.2433,.5485,0;-4.7572,4.511,0;-.0076,-1.7364,0;-11.0253,2.2738,0;.2628,1.3007,0;-8.8764,.1106,0;-.5,.0035,0;-10.2922,.6209,0;1.754,-1.3155,0;-9.4014,3.0758,0;1.5511,1.9064,0;2.1083,2.2257,0;-7.4985,.468,0;-6.8658,.5785,0;2.9435,2.2253,0;3.4996,1.9011,0;-6.2237,1.1126,0;-6.0032,1.7172,0;5.002,-1.0756,0;4.4437,-1.3949,0;-6.7499,4.967,0;-7.3833,4.8558,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-8.0248,4.3166,0;-8.2449,3.713,0;5.4257,.2923,0;5.4233,-.3502,0;-5.5497,4.1856,0;-5.9622,4.6782,0;3.7787,.4182,0;-6.7362,3.0362,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-7.919,1.8194,0;-6.9345,1.9948,0;-7.339,1.4149,0;4.8572,1.925,0;3.8724,1.7515,0;4.2781,2.3307,0;-5.812,2.0706,0;-4.9437,2.5665,0;-5.1299,1.8844,0;4.4658,5.4693,0;4.1261,6.4099,0;3.1855,6.0701,0;3.5253,5.1296,0;5.4063,5.8091,0;5.0666,6.7496,0;2.245,5.7304,0;2.5847,4.7899,0;6.0071,7.0893,0;6.6472,6.7889,0;1.3045,5.3907,0;1.6442,4.4501,0;8.0062,3.0269,0;7.7058,2.3867,0;-2.1179,3.0912,0;-2.4576,4.0317,0;6.0464,5.5087,0;6.987,5.8484,0;.364,5.0509,0;.7037,4.1104,0;6.7653,2.047,0;6.4255,2.9875,0;-3.3981,3.692,0;-3.0584,2.7515,0;7.6664,3.9674,0;6.7259,3.6276,0;-1.5171,4.3715,0;-1.1773,3.4309,0;5.2726,2.4998,0;-4.2568,2.3898,0;6.3862,4.5682,0;-.5765,4.7112,0;.2396,-2.1711,0;-11.113,2.7661,0;7.3267,4.9079,0;-.2368,3.7707,0;

Duplicates CHEMBL5197050_m2_p7;CHEMBL5222294_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.sdf

Formula	C₄₈H₇₆N₄O₄
MW	773.15
InChIKey	XTJUMAZAKCSSSA-WPKQWSPBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	137
Rotat_Bonds	23
Unbranched_Chain	18
Chiral_Centers	6
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	3
XLogP3	0
XLogP	8.76
logP	7.0804
PSA	131.88
MR	233.416
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.92226
PM7_Total_Energy_ev	-8837.45611
PM7_Electronic_Energy_ev	-128128.75645
PM7_Dipole_Debye	37.21779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.835
PM7_LUMO_Energy_ev	-4.841
PM7_COSMO_Area_square_ang	699.26
PM7_COSMO_Volue_cubic_ang	1057.53
PM7_Electron_Affinity_ev	4.841
PM7_Ionization_Energy_ev	11.835
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-8.338
PM7_Electronigativity_ev	8.338
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	9.940269373748928
OPENEYE_Name	3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-[8-[3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propylammonio]octyl]ammonium
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)C4(CCCC5(C4CCc6c5cc(cc6)O)C)C)C)C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
InChI	1/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/p+2/fC48H76N4O4/h49-52H/q+2
InChI_3D	1S/C48H74N4O4/c1-45-23-11-25-47(3,41(45)21-17-35-15-19-37(53)33-39(35)45)43(55)51-31-13-29-49-27-9-7-5-6-8-10-28-50-30-14-32-52-44(56)48(4)26-12-24-46(2)40-34-38(54)20-16-36(40)18-22-42(46)48/h15-16,19-20,33-34,41-42,49-50,53-54H,5-14,17-18,21-32H2,1-4H3,(H,51,55)(H,52,56)/p+2/t41-,42-,45-,46-,47+,48+/m1/s1
AuxInfo	1/1/N:31,32,33,34,35,36,37,38,39,40,19,20,41,42,1,2,15,16,3,4,17,18,21,22,23,24,43,44,47,48,45,46,5,6,7,8,11,12,9,10,25,26,13,14,27,28,29,30,51,52,49,50,55,56,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/gE:(1,2)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;s7;s8;s15;s16;;;s19;s20;s19;s20;s17;s18;s9s21s25;s10s22s26;s13s23s25;s14s24s26;s27;s28;s29;s30;;s35;s35;s36;s37;s38;;;s39;s40;s41;s42;s41;s42;s13s45;s14s46;s43s47;s44s48;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s55;s56;s51;s52;/rC:.5098,.866,0;-8.9643,.6028,0;;-9.9098,.9431,0;1.5058,-.8814,0;-9.3149,2.5833,0;1.5098,.8605,0;-8.1986,1.2461,0;2.0078,-.0133,0;-8.374,2.2364,0;.4981,-.8737,0;-10.085,1.9334,0;5.4788,1.1931,0;-4.9332,3.5266,0;2.0203,1.7335,0;-7.2481,.9008,0;3.0288,1.7326,0;-6.473,1.546,0;4.5328,-.9029,0;-7.0004,4.5343,0;3.5212,-.8973,0;-7.7749,3.8835,0;5.0414,-.0275,0;-6.0497,4.186,0;3.5288,.8513,0;-6.6516,2.5434,0;3.0202,-.024,0;-7.6021,2.8916,0;4.5383,.8534,0;-5.8738,3.1869,0;2.526,.8453,0;-7.4267,1.9071,0;4.3648,1.8382,0;-5.3778,2.3185,0;4.2959,5.9396,0;3.3554,5.5999,0;5.2364,6.2793,0;2.4149,5.2601,0;6.177,6.6191,0;1.4744,4.9204,0;7.5359,2.857,0;-2.2877,3.5615,0;6.5167,5.6785,0;.5338,4.5807,0;6.5954,2.5173,0;-3.2282,3.2217,0;7.1962,3.7975,0;-1.3472,3.9012,0;5.6549,2.1775,0;-4.1688,2.882,0;6.8564,4.738,0;-.4067,4.2409,0;6.2433,.5485,0;-4.7572,4.511,0;-.0076,-1.7364,0;-11.0253,2.2738,0;.2628,1.3007,0;-8.8764,.1106,0;-.5,.0035,0;-10.2922,.6209,0;1.754,-1.3155,0;-9.4014,3.0758,0;1.5511,1.9064,0;2.1083,2.2257,0;-7.4985,.468,0;-6.8658,.5785,0;2.9435,2.2253,0;3.4996,1.9011,0;-6.2237,1.1126,0;-6.0032,1.7172,0;5.002,-1.0756,0;4.4437,-1.3949,0;-6.7499,4.967,0;-7.3833,4.8558,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-8.0248,4.3166,0;-8.2449,3.713,0;5.4257,.2923,0;5.4233,-.3502,0;-5.5497,4.1856,0;-5.9622,4.6782,0;3.7787,.4182,0;-6.7362,3.0362,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-7.919,1.8194,0;-6.9345,1.9948,0;-7.339,1.4149,0;4.8572,1.925,0;3.8724,1.7515,0;4.2781,2.3307,0;-5.812,2.0706,0;-4.9437,2.5665,0;-5.1299,1.8844,0;4.4658,5.4693,0;4.1261,6.4099,0;3.1855,6.0701,0;3.5253,5.1296,0;5.4063,5.8091,0;5.0666,6.7496,0;2.245,5.7304,0;2.5847,4.7899,0;6.0071,7.0893,0;6.6472,6.7889,0;1.3045,5.3907,0;1.6442,4.4501,0;8.0062,3.0269,0;7.7058,2.3867,0;-2.1179,3.0912,0;-2.4576,4.0317,0;6.0464,5.5087,0;6.987,5.8484,0;.364,5.0509,0;.7037,4.1104,0;6.7653,2.047,0;6.4255,2.9875,0;-3.3981,3.692,0;-3.0584,2.7515,0;7.6664,3.9674,0;6.7259,3.6276,0;-1.5171,4.3715,0;-1.1773,3.4309,0;5.2726,2.4998,0;-4.2568,2.3898,0;6.3862,4.5682,0;-.5765,4.7112,0;.2396,-2.1711,0;-11.113,2.7661,0;7.3267,4.9079,0;-.2368,3.7707,0;
Duplicates	CHEMBL5197050_m2_p7;CHEMBL5222294_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197050_m2_p7.sdf