CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187961_p7 (2529899)

Formula C₂₄H₃₁N₂O

MW 363.52

InChIKey QLRMCBOEBNBVTB-VQDCTRIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.2844

PSA 24.75

MR 115.414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.48116

PM7_Total_Energy_ev -4027.16605

PM7_Electronic_Energy_ev -35553.05478

PM7_Dipole_Debye 5.98408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.034

PM7_LUMO_Energy_ev -3.444

PM7_COSMO_Area_square_ang 410.96

PM7_COSMO_Volue_cubic_ang 486.62

PM7_Electron_Affinity_ev 3.444

PM7_Ionization_Energy_ev 12.034

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 6.972307450523865

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]cyclopropanecarboxamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)C3CC3)Cc4ccccc4

Canonical_SMILES O=C(N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1)C1CC1

InChI 1/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2/p+1/fC24H31N2O/h25H/q+1

InChI_3D 1S/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,22,16,17,24,18,19,23,11,12,20,21,13,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s13s14s15;s16s17;s11;s12;s22;s18s19s24;s13s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-.2517,-5.1089,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7338,-4.939,0;-.896,-4.3441,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.0785,-3.9948,0;-.5513,-3.3998,0;-2.4161,4.8783,0;.4377,-3.2204,0;2.1086,-1.169,0;3.6191,-1.4362,0;3.6185,-2.4362,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,-1.9356,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.4232,-5.5786,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.5713,-3.9099,0;-.8734,-3.0174,0;4.1116,-1.3498,0;3.4487,-.9661,0;3.4475,-2.906,0;4.1109,-2.5231,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;2.4291,-2.3186,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5187961_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.sdf

Formula	C₂₄H₃₁N₂O
MW	363.52
InChIKey	QLRMCBOEBNBVTB-VQDCTRIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.2844
PSA	24.75
MR	115.414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.48116
PM7_Total_Energy_ev	-4027.16605
PM7_Electronic_Energy_ev	-35553.05478
PM7_Dipole_Debye	5.98408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.034
PM7_LUMO_Energy_ev	-3.444
PM7_COSMO_Area_square_ang	410.96
PM7_COSMO_Volue_cubic_ang	486.62
PM7_Electron_Affinity_ev	3.444
PM7_Ionization_Energy_ev	12.034
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	6.972307450523865
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]cyclopropanecarboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)C3CC3)Cc4ccccc4
Canonical_SMILES	O=C(N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1ccccc1)C1CC1
InChI	1/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2/p+1/fC24H31N2O/h25H/q+1
InChI_3D	1S/C24H30N2O/c27-24(22-11-12-22)26(19-21-9-5-2-6-10-21)23-14-17-25(18-15-23)16-13-20-7-3-1-4-8-20/h1-10,22-23H,11-19H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,22,16,17,24,18,19,23,11,12,20,21,13,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s16;s17;s13s14s15;s16s17;s11;s12;s22;s18s19s24;s13s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-.2517,-5.1089,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7338,-4.939,0;-.896,-4.3441,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.0785,-3.9948,0;-.5513,-3.3998,0;-2.4161,4.8783,0;.4377,-3.2204,0;2.1086,-1.169,0;3.6191,-1.4362,0;3.6185,-2.4362,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7506,-1.9356,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-4.0335,6.7982,0;-.4232,-5.5786,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.0543,-5.3228,0;-1.3884,-4.4311,0;-1.5878,5.9148,0;-3.5781,4.238,0;1.5713,-3.9099,0;-.8734,-3.0174,0;4.1116,-1.3498,0;3.4487,-.9661,0;3.4475,-2.906,0;4.1109,-2.5231,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;2.4291,-2.3186,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5187961_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187961_p7.sdf