CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189701_m4_p0 (2531804)

Formula C₃₈H₆₈N₆O₃

MW 656.99

InChIKey OPQRUIXWQMLOEC-MYFIFYGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 117

Rotat_Bonds 27

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 6.83

logP 8.6435

PSA 143.53

MR 195.075

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.88097

PM7_Total_Energy_ev -7590.81231

PM7_Electronic_Energy_ev -92941.3624

PM7_Dipole_Debye 3.26309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 678.21

PM7_COSMO_Volue_cubic_ang 925.26

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.0879897732325476

OPENEYE_Name [(4~{b}~{S},8~{S},8~{a}~{R})-8-[3-(7-aminoheptylamino)propylcarbamoyl]-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl] ~{N}-[3-(7-aminoheptylamino)propyl]carbamate

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCCN)C)C)OC(=O)NCCCNCCCCCCCN

Canonical_SMILES NCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCNCCCCCCCN

InChI 1/C38H68N6O3/c1-37-20-13-21-38(2,35(45)43-28-14-26-41-24-11-7-3-5-9-22-39)34(37)19-17-31-16-18-32(30-33(31)37)47-36(46)44-29-15-27-42-25-12-8-4-6-10-23-40/h16,18,30,34,41-42H,3-15,17,19-29,39-40H2,1-2H3,(H,43,45)(H,44,46)/f/h43-44H

InChI_3D 1S/C38H68N6O3/c1-37-20-13-21-38(2,35(45)43-28-14-26-41-24-11-7-3-5-9-22-39)34(37)19-17-31-16-18-32(30-33(31)37)47-36(46)44-29-15-27-42-25-12-8-4-6-10-23-40/h16,18,30,34,41-42H,3-15,17,19-29,39-40H2,1-2H3,(H,43,45)(H,44,46)/t34-,37-,38+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,30,1,9,2,10,12,13,31,32,33,34,37,38,35,36,3,4,6,5,14,7,8,15,16,39,40,43,44,41,42,45,46,47/F:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;;s19;s20;s19;s20;s21;s22;s23;s24;;;s25;s26;s27;s28;s29;s30;s29;s30;s31;s32;s7s35;s8s36;s33s37;s34s38;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;13.1803,1.2127,0;-7.5357,-6.0174,0;13.9447,.568,0;-8.0414,-6.8801,0;12.4158,1.8573,0;-7.0301,-5.1546,0;14.7092,-.0766,0;-8.5471,-7.7428,0;11.6513,2.502,0;-6.5244,-4.2919,0;8.2413,3.1118,0;-3.5132,-2.5795,0;15.4737,-.7213,0;-9.0527,-8.6056,0;10.8868,3.1466,0;-6.0188,-3.4292,0;7.3008,2.7721,0;-2.5132,-2.5861,0;9.1818,3.4515,0;-4.5131,-2.573,0;16.2382,-1.3659,0;-9.5584,-9.4683,0;6.3603,2.4323,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-5.5131,-2.5664,0;6.9487,.8033,0;-1.5019,-.8606,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;12.8579,.8304,0;13.5026,1.5949,0;-7.1044,-6.2702,0;-7.9671,-5.7645,0;14.2671,.9503,0;13.6224,.1858,0;-8.4728,-6.6273,0;-7.61,-7.1329,0;12.0935,1.4751,0;12.7381,2.2396,0;-6.5987,-5.4075,0;-7.4615,-4.9018,0;15.0315,.3056,0;14.3869,-.4589,0;-8.9784,-7.49,0;-8.1157,-7.9957,0;11.329,2.1197,0;11.9736,2.8842,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;8.0714,3.582,0;8.4112,2.6415,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;15.796,-.339,0;15.1514,-1.1035,0;-9.4841,-8.3527,0;-8.6214,-8.8584,0;10.5645,2.7644,0;11.2091,3.5288,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;7.4706,2.3018,0;7.1309,3.2423,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;9.012,3.9218,0;9.3517,2.9813,0;-4.5099,-2.073,0;-4.5164,-3.073,0;16.7084,-1.1961,0;16.1502,-1.8581,0;-10.0584,-9.465,0;-9.3112,-9.9029,0;5.978,2.7546,0;-1.266,-3.0273,0;10.2104,4.2834,0;-5.7603,-2.1318,0;

Duplicates CHEMBL5189701_m4_p0;CHEMBL5222052_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.sdf

Formula	C₃₈H₆₈N₆O₃
MW	656.99
InChIKey	OPQRUIXWQMLOEC-MYFIFYGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	117
Rotat_Bonds	27
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	6.83
logP	8.6435
PSA	143.53
MR	195.075
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.88097
PM7_Total_Energy_ev	-7590.81231
PM7_Electronic_Energy_ev	-92941.3624
PM7_Dipole_Debye	3.26309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	678.21
PM7_COSMO_Volue_cubic_ang	925.26
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.0879897732325476
OPENEYE_Name	[(4~{b}~{S},8~{S},8~{a}~{R})-8-[3-(7-aminoheptylamino)propylcarbamoyl]-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl] ~{N}-[3-(7-aminoheptylamino)propyl]carbamate
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCCN)C)C)OC(=O)NCCCNCCCCCCCN
Canonical_SMILES	NCCCCCCCNCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCNCCCCCCCN
InChI	1/C38H68N6O3/c1-37-20-13-21-38(2,35(45)43-28-14-26-41-24-11-7-3-5-9-22-39)34(37)19-17-31-16-18-32(30-33(31)37)47-36(46)44-29-15-27-42-25-12-8-4-6-10-23-40/h16,18,30,34,41-42H,3-15,17,19-29,39-40H2,1-2H3,(H,43,45)(H,44,46)/f/h43-44H
InChI_3D	1S/C38H68N6O3/c1-37-20-13-21-38(2,35(45)43-28-14-26-41-24-11-7-3-5-9-22-39)34(37)19-17-31-16-18-32(30-33(31)37)47-36(46)44-29-15-27-42-25-12-8-4-6-10-23-40/h16,18,30,34,41-42H,3-15,17,19-29,39-40H2,1-2H3,(H,43,45)(H,44,46)/t34-,37-,38+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,30,1,9,2,10,12,13,31,32,33,34,37,38,35,36,3,4,6,5,14,7,8,15,16,39,40,43,44,41,42,45,46,47/F:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;;s19;s20;s19;s20;s21;s22;s23;s24;;;s25;s26;s27;s28;s29;s30;s29;s30;s31;s32;s7s35;s8s36;s33s37;s34s38;d7;d8;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;-1.0075,-1.7299,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;13.1803,1.2127,0;-7.5357,-6.0174,0;13.9447,.568,0;-8.0414,-6.8801,0;12.4158,1.8573,0;-7.0301,-5.1546,0;14.7092,-.0766,0;-8.5471,-7.7428,0;11.6513,2.502,0;-6.5244,-4.2919,0;8.2413,3.1118,0;-3.5132,-2.5795,0;15.4737,-.7213,0;-9.0527,-8.6056,0;10.8868,3.1466,0;-6.0188,-3.4292,0;7.3008,2.7721,0;-2.5132,-2.5861,0;9.1818,3.4515,0;-4.5131,-2.573,0;16.2382,-1.3659,0;-9.5584,-9.4683,0;6.3603,2.4323,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-5.5131,-2.5664,0;6.9487,.8033,0;-1.5019,-.8606,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;12.8579,.8304,0;13.5026,1.5949,0;-7.1044,-6.2702,0;-7.9671,-5.7645,0;14.2671,.9503,0;13.6224,.1858,0;-8.4728,-6.6273,0;-7.61,-7.1329,0;12.0935,1.4751,0;12.7381,2.2396,0;-6.5987,-5.4075,0;-7.4615,-4.9018,0;15.0315,.3056,0;14.3869,-.4589,0;-8.9784,-7.49,0;-8.1157,-7.9957,0;11.329,2.1197,0;11.9736,2.8842,0;-6.0931,-4.5447,0;-6.9558,-4.0391,0;8.0714,3.582,0;8.4112,2.6415,0;-3.5099,-2.0795,0;-3.5164,-3.0795,0;15.796,-.339,0;15.1514,-1.1035,0;-9.4841,-8.3527,0;-8.6214,-8.8584,0;10.5645,2.7644,0;11.2091,3.5288,0;-5.5874,-3.682,0;-6.4501,-3.1763,0;7.4706,2.3018,0;7.1309,3.2423,0;-2.5164,-3.0861,0;-2.5099,-2.0861,0;9.012,3.9218,0;9.3517,2.9813,0;-4.5099,-2.073,0;-4.5164,-3.073,0;16.7084,-1.1961,0;16.1502,-1.8581,0;-10.0584,-9.465,0;-9.3112,-9.9029,0;5.978,2.7546,0;-1.266,-3.0273,0;10.2104,4.2834,0;-5.7603,-2.1318,0;
Duplicates	CHEMBL5189701_m4_p0;CHEMBL5222052_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p0.sdf