CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100525_p7 (543)

Formula C₃₃H₃₉N₂O₅

MW 543.68

InChIKey QAOJWNKOVHGTRF-ZQWPTXKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.22

logP 5.7335

PSA 78.3

MR 162.136

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.89761

PM7_Total_Energy_ev -6420.59423

PM7_Electronic_Energy_ev -69897.24643

PM7_Dipole_Debye 10.71057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.367

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 506.45

PM7_COSMO_Volue_cubic_ang 704.15

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 11.367

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -7.6265

PM7_Electronigativity_ev 7.6265

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 7.77482986900147

OPENEYE_Name (1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-benzyl-3-phenyl-allyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C=CC(Cc2ccccc2)NC(=O)C3CCCC[NH+]3CC(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)/C=C/c1ccccc1

InChI 1/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/p+1/fC33H39N2O5/h34-35H/q+1

InChI_3D 1S/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/p+1/b18-17+/t27-,28+/m1/s1

AuxInfo 1/1/N:28,29,30,1,2,3,4,5,6,23,24,7,8,9,10,25,19,20,26,31,11,12,32,13,15,14,33,27,21,16,17,18,22,35,34,36,37,38,39,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)(21,22)(30,31)(38,39)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12;d9s10;s11;d12;d16s17;s13;w19;s14;;;s23;s23;s24;s22s25;;;;s15;s21;s20s31;s26s27s32;s22s33;d21;d22;s16s28;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s34;/rC:4.5857,7.9899,0;6.5668,2.8665,0;4.7583,7.0049,0;3.6483,8.3383,0;6.3999,3.8525,0;5.8001,2.2244,0;3.9858,6.3618,0;2.8758,7.6952,0;5.4567,4.2,0;4.8569,2.572,0;-3.3984,4.7046,0;-3.0937,2.9966,0;3.0406,6.7037,0;-2.7563,3.938,0;4.6804,3.5615,0;-4.3879,4.5281,0;-4.0833,2.8201,0;-4.7354,3.585,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.687,6.2342,0;-5.4046,1.7002,0;-6.3642,4.1742,0;3.742,3.9072,0;-1.1275,3.3488,0;2.8037,4.2529,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.03,5.2948,0;-4.4207,1.8787,0;-5.7199,3.4094,0;4.97,8.3098,0;7.036,2.6936,0;5.2278,6.8327,0;3.5642,8.8312,0;6.7846,4.1718,0;5.8857,1.7318,0;4.0721,5.8693,0;2.4071,7.8695,0;5.3732,4.693,0;4.4735,2.2509,0;-3.2276,5.1746,0;-2.771,2.6147,0;1.2264,5.757,0;1.4811,4.2787,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.2174,6.0627,0;-5.1567,6.4056,0;-4.5156,6.7038,0;-5.4939,2.1922,0;-5.3154,1.2083,0;-5.8966,1.611,0;-5.9818,4.4963,0;-6.7466,3.852,0;-6.6863,4.5565,0;3.9149,4.3764,0;3.5692,3.438,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9766,4.7221,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL100525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.sdf

Formula	C₃₃H₃₉N₂O₅
MW	543.68
InChIKey	QAOJWNKOVHGTRF-ZQWPTXKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.22
logP	5.7335
PSA	78.3
MR	162.136
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.89761
PM7_Total_Energy_ev	-6420.59423
PM7_Electronic_Energy_ev	-69897.24643
PM7_Dipole_Debye	10.71057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.367
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	506.45
PM7_COSMO_Volue_cubic_ang	704.15
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	11.367
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-7.6265
PM7_Electronigativity_ev	7.6265
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	7.77482986900147
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(~{E},1~{S})-1-benzyl-3-phenyl-allyl]-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(Cc2ccccc2)NC(=O)C3CCCC[NH+]3CC(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)/C=C/c1ccccc1
InChI	1/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/p+1/fC33H39N2O5/h34-35H/q+1
InChI_3D	1S/C33H38N2O5/c1-38-30-21-26(22-31(39-2)32(30)40-3)29(36)23-35-19-11-10-16-28(35)33(37)34-27(20-25-14-8-5-9-15-25)18-17-24-12-6-4-7-13-24/h4-9,12-15,17-18,21-22,27-28H,10-11,16,19-20,23H2,1-3H3,(H,34,37)/p+1/b18-17+/t27-,28+/m1/s1
AuxInfo	1/1/N:28,29,30,1,2,3,4,5,6,23,24,7,8,9,10,25,19,20,26,31,11,12,32,13,15,14,33,27,21,16,17,18,22,35,34,36,37,38,39,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)(21,22)(30,31)(38,39)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11s12;d9s10;s11;d12;d16s17;s13;w19;s14;;;s23;s23;s24;s22s25;;;;s15;s21;s20s31;s26s27s32;s22s33;d21;d22;s16s28;s17s29;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s34;/rC:4.5857,7.9899,0;6.5668,2.8665,0;4.7583,7.0049,0;3.6483,8.3383,0;6.3999,3.8525,0;5.8001,2.2244,0;3.9858,6.3618,0;2.8758,7.6952,0;5.4567,4.2,0;4.8569,2.572,0;-3.3984,4.7046,0;-3.0937,2.9966,0;3.0406,6.7037,0;-2.7563,3.938,0;4.6804,3.5615,0;-4.3879,4.5281,0;-4.0833,2.8201,0;-4.7354,3.585,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.687,6.2342,0;-5.4046,1.7002,0;-6.3642,4.1742,0;3.742,3.9072,0;-1.1275,3.3488,0;2.8037,4.2529,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.03,5.2948,0;-4.4207,1.8787,0;-5.7199,3.4094,0;4.97,8.3098,0;7.036,2.6936,0;5.2278,6.8327,0;3.5642,8.8312,0;6.7846,4.1718,0;5.8857,1.7318,0;4.0721,5.8693,0;2.4071,7.8695,0;5.3732,4.693,0;4.4735,2.2509,0;-3.2276,5.1746,0;-2.771,2.6147,0;1.2264,5.757,0;1.4811,4.2787,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.2174,6.0627,0;-5.1567,6.4056,0;-4.5156,6.7038,0;-5.4939,2.1922,0;-5.3154,1.2083,0;-5.8966,1.611,0;-5.9818,4.4963,0;-6.7466,3.852,0;-6.6863,4.5565,0;3.9149,4.3764,0;3.5692,3.438,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.9766,4.7221,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL100525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100525_p7.sdf