CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190246_m1_p7 (2532431)

Formula C₃₃H₅₆N₃O₄

MW 558.82

InChIKey ZMQDPFBMUFQHLC-QPOJLHTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.04

logP 5.3572

PSA 119.88

MR 166.816

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.69457

PM7_Total_Energy_ev -6544.8398

PM7_Electronic_Energy_ev -79663.95138

PM7_Dipole_Debye 15.25565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -2.735

PM7_COSMO_Area_square_ang 506.63

PM7_COSMO_Volue_cubic_ang 749.57

PM7_Electron_Affinity_ev 2.735

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -6.4645

PM7_Electronigativity_ev 6.4645

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 5.602595555704518

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(12-azaniumyldodecylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

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

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

InChI 1/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/p+1/fC33H56N3O4/h34-36H/q+1

InChI_3D 1S/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/p+2/t29-,32-,33+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,37,39,38,40/E:(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;;s27;s28;s29;s29;s30;s8s32;s31s33;d7;d8;s7;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;s36;s34;s36;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;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;5.4186,-13.0305,0;4.9243,-12.1612,0;5.9129,-13.8998,0;4.43,-11.292,0;6.4073,-14.7691,0;3.9357,-10.4227,0;6.9016,-15.6384,0;3.4413,-9.5534,0;7.3959,-16.5076,0;2.947,-8.6841,0;.9697,-5.207,0;7.8902,-17.3769,0;2.4527,-7.8148,0;.4754,-4.3377,0;1.4641,-6.0763,0;8.3845,-18.2462,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;6.3603,2.4323,0;-.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;5.8533,-12.7834,0;4.984,-13.2777,0;4.4897,-12.4084,0;5.3589,-11.9141,0;6.3476,-13.6526,0;5.4783,-14.147,0;3.9953,-11.5391,0;4.8646,-11.0448,0;6.8419,-14.5219,0;5.9726,-15.0162,0;3.501,-10.6698,0;4.3703,-10.1755,0;7.3362,-15.3912,0;6.4669,-15.8855,0;3.0067,-9.8006,0;3.876,-9.3062,0;7.8305,-16.2605,0;6.9613,-16.7548,0;2.5124,-8.9313,0;3.3817,-8.437,0;1.4044,-4.9598,0;.5351,-5.4542,0;8.3249,-17.1298,0;7.4556,-17.6241,0;2.0181,-8.062,0;2.8873,-7.5677,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;8.8192,-17.999,0;7.9499,-18.4934,0;-.5189,-3.4652,0;1.5237,-7.1927,0;8.6317,-18.6808,0;2.393,-6.6984,0;

Duplicates CHEMBL5190246_m1_p7;CHEMBL5222107_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.sdf

Formula	C₃₃H₅₆N₃O₄
MW	558.82
InChIKey	ZMQDPFBMUFQHLC-QPOJLHTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.04
logP	5.3572
PSA	119.88
MR	166.816
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.69457
PM7_Total_Energy_ev	-6544.8398
PM7_Electronic_Energy_ev	-79663.95138
PM7_Dipole_Debye	15.25565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-2.735
PM7_COSMO_Area_square_ang	506.63
PM7_COSMO_Volue_cubic_ang	749.57
PM7_Electron_Affinity_ev	2.735
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-6.4645
PM7_Electronigativity_ev	6.4645
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	5.602595555704518
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-6-[3-(12-azaniumyldodecylammonio)propylcarbamoyloxy]-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)[O-])C)C)OC(=O)NCCC[NH2+]CCCCCCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)O
InChI	1/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/p+1/fC33H56N3O4/h34-36H/q+1
InChI_3D	1S/C33H55N3O4/c1-32-19-13-20-33(2,30(37)38)29(32)18-16-26-15-17-27(25-28(26)32)40-31(39)36-24-14-23-35-22-12-10-8-6-4-3-5-7-9-11-21-34/h15,17,25,29,35H,3-14,16,18-24,34H2,1-2H3,(H,36,39)(H,37,38)/p+2/t29-,32-,33+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,11,29,1,9,2,10,12,13,30,31,33,32,3,4,6,5,14,7,8,15,16,34,36,35,37,39,38,40/E:(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s4;s9;;s11;s11;s10;s5s12s14;s7s13s14;s15;s16;;s19;s19;s20;s21;s22;s23;s24;s25;s26;;s27;s28;s29;s29;s30;s8s32;s31s33;d7;d8;s7;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;s36;s34;s36;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;.4868,-2.6057,0;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;5.4186,-13.0305,0;4.9243,-12.1612,0;5.9129,-13.8998,0;4.43,-11.292,0;6.4073,-14.7691,0;3.9357,-10.4227,0;6.9016,-15.6384,0;3.4413,-9.5534,0;7.3959,-16.5076,0;2.947,-8.6841,0;.9697,-5.207,0;7.8902,-17.3769,0;2.4527,-7.8148,0;.4754,-4.3377,0;1.4641,-6.0763,0;8.3845,-18.2462,0;-.0189,-3.4684,0;1.9584,-6.9456,0;6.9487,.8033,0;1.4867,-2.6123,0;6.3603,2.4323,0;-.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;5.8533,-12.7834,0;4.984,-13.2777,0;4.4897,-12.4084,0;5.3589,-11.9141,0;6.3476,-13.6526,0;5.4783,-14.147,0;3.9953,-11.5391,0;4.8646,-11.0448,0;6.8419,-14.5219,0;5.9726,-15.0162,0;3.501,-10.6698,0;4.3703,-10.1755,0;7.3362,-15.3912,0;6.4669,-15.8855,0;3.0067,-9.8006,0;3.876,-9.3062,0;7.8305,-16.2605,0;6.9613,-16.7548,0;2.5124,-8.9313,0;3.3817,-8.437,0;1.4044,-4.9598,0;.5351,-5.4542,0;8.3249,-17.1298,0;7.4556,-17.6241,0;2.0181,-8.062,0;2.8873,-7.5677,0;.0408,-4.5849,0;.9101,-4.0906,0;1.8987,-5.8291,0;1.0294,-6.3234,0;8.8192,-17.999,0;7.9499,-18.4934,0;-.5189,-3.4652,0;1.5237,-7.1927,0;8.6317,-18.6808,0;2.393,-6.6984,0;
Duplicates	CHEMBL5190246_m1_p7;CHEMBL5222107_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190246_m1_p7.sdf