CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189701_m4_p7 (2531805)

Formula C₃₈H₇₂N₆O₃

MW 661.03

InChIKey OPQRUIXWQMLOEC-GOVONYBTNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 121

Rotat_Bonds 27

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 6.83

logP 2.9751

PSA 155.93

MR 200.105

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 523.64111

PM7_Total_Energy_ev -7613.66299

PM7_Electronic_Energy_ev -85389.45323

PM7_Dipole_Debye 15.63636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.65

PM7_LUMO_Energy_ev -6.854

PM7_COSMO_Area_square_ang 764.26

PM7_COSMO_Volue_cubic_ang 894.79

PM7_Electron_Affinity_ev 6.854

PM7_Ionization_Energy_ev 14.65

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -10.752

PM7_Electronigativity_ev 10.752

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 14.828822986146742

OPENEYE_Name 3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(7-azaniumylheptylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(7-azaniumylheptyl)ammonium

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCC[NH3+])C)C)OC(=O)NCCC[NH2+]CCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCCCCC[NH3+]

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)/p+4/fC38H72N6O3/h39-44H/q+4

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)/p+4/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:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;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;13.8844,5.1502,0;-3.4739,3.4203,0;14.2242,4.2097,0;-3.4673,4.4203,0;12.9439,4.8105,0;-3.4804,2.4204,0;14.5639,3.2692,0;-3.4608,5.4203,0;12.0034,4.4707,0;-3.487,1.4204,0;8.2413,3.1118,0;-3.5132,-2.5795,0;14.9036,2.3286,0;-3.4542,6.4203,0;11.0629,4.131,0;-3.4935,.4204,0;7.3008,2.7721,0;-2.5132,-2.5861,0;9.1818,3.4515,0;-3.5066,-1.5795,0;15.2434,1.3881,0;-3.4477,7.4203,0;6.3603,2.4323,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-3.5001,-.5796,0;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;13.7146,5.6205,0;14.3547,5.3201,0;-3.9739,3.4236,0;-2.9739,3.4171,0;14.6944,4.3795,0;13.7539,4.0398,0;-2.9673,4.4171,0;-3.9673,4.4236,0;13.1138,4.3402,0;12.774,5.2807,0;-3.9804,2.4236,0;-2.9804,2.4171,0;15.0342,3.439,0;14.0936,3.0993,0;-2.9608,5.417,0;-3.9608,5.4236,0;12.1733,4.0005,0;11.8335,4.941,0;-3.987,1.4237,0;-2.987,1.4171,0;8.0714,3.582,0;8.4112,2.6415,0;-4.0131,-2.5763,0;-3.5164,-3.0795,0;15.3739,2.4985,0;14.4334,2.1588,0;-2.9542,6.417,0;-3.9542,6.4236,0;11.2327,3.6607,0;10.893,4.6013,0;-3.9935,.4237,0;-2.9935,.4171,0;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;-3.0066,-1.5828,0;-4.0066,-1.5763,0;15.7136,1.558,0;14.7731,1.2182,0;-2.9477,7.417,0;-3.9477,7.4235,0;5.978,2.7546,0;-1.266,-3.0273,0;10.2922,3.321,0;-4.0001,-.5763,0;15.4132,.9178,0;-3.4444,7.9202,0;9.9525,4.2615,0;-3.0001,-.5828,0;

Duplicates CHEMBL5189701_m4_p7;CHEMBL5222052_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.sdf

Formula	C₃₈H₇₂N₆O₃
MW	661.03
InChIKey	OPQRUIXWQMLOEC-GOVONYBTNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	121
Rotat_Bonds	27
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	6.83
logP	2.9751
PSA	155.93
MR	200.105
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	523.64111
PM7_Total_Energy_ev	-7613.66299
PM7_Electronic_Energy_ev	-85389.45323
PM7_Dipole_Debye	15.63636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.65
PM7_LUMO_Energy_ev	-6.854
PM7_COSMO_Area_square_ang	764.26
PM7_COSMO_Volue_cubic_ang	894.79
PM7_Electron_Affinity_ev	6.854
PM7_Ionization_Energy_ev	14.65
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-10.752
PM7_Electronigativity_ev	10.752
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	14.828822986146742
OPENEYE_Name	3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(7-azaniumylheptylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(7-azaniumylheptyl)ammonium
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCCC[NH3+])C)C)OC(=O)NCCC[NH2+]CCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCC[NH2+]CCCCCCC[NH3+]
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)/p+4/fC38H72N6O3/h39-44H/q+4
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)/p+4/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:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;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;13.8844,5.1502,0;-3.4739,3.4203,0;14.2242,4.2097,0;-3.4673,4.4203,0;12.9439,4.8105,0;-3.4804,2.4204,0;14.5639,3.2692,0;-3.4608,5.4203,0;12.0034,4.4707,0;-3.487,1.4204,0;8.2413,3.1118,0;-3.5132,-2.5795,0;14.9036,2.3286,0;-3.4542,6.4203,0;11.0629,4.131,0;-3.4935,.4204,0;7.3008,2.7721,0;-2.5132,-2.5861,0;9.1818,3.4515,0;-3.5066,-1.5795,0;15.2434,1.3881,0;-3.4477,7.4203,0;6.3603,2.4323,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-3.5001,-.5796,0;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;13.7146,5.6205,0;14.3547,5.3201,0;-3.9739,3.4236,0;-2.9739,3.4171,0;14.6944,4.3795,0;13.7539,4.0398,0;-2.9673,4.4171,0;-3.9673,4.4236,0;13.1138,4.3402,0;12.774,5.2807,0;-3.9804,2.4236,0;-2.9804,2.4171,0;15.0342,3.439,0;14.0936,3.0993,0;-2.9608,5.417,0;-3.9608,5.4236,0;12.1733,4.0005,0;11.8335,4.941,0;-3.987,1.4237,0;-2.987,1.4171,0;8.0714,3.582,0;8.4112,2.6415,0;-4.0131,-2.5763,0;-3.5164,-3.0795,0;15.3739,2.4985,0;14.4334,2.1588,0;-2.9542,6.417,0;-3.9542,6.4236,0;11.2327,3.6607,0;10.893,4.6013,0;-3.9935,.4237,0;-2.9935,.4171,0;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;-3.0066,-1.5828,0;-4.0066,-1.5763,0;15.7136,1.558,0;14.7731,1.2182,0;-2.9477,7.417,0;-3.9477,7.4235,0;5.978,2.7546,0;-1.266,-3.0273,0;10.2922,3.321,0;-4.0001,-.5763,0;15.4132,.9178,0;-3.4444,7.9202,0;9.9525,4.2615,0;-3.0001,-.5828,0;
Duplicates	CHEMBL5189701_m4_p7;CHEMBL5222052_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189701_m4_p7.sdf