CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101756_p7 (1892)

Formula C₂₇H₃₅N₂O₂

MW 419.59

InChIKey WHKRVYHZFPLASH-DDWSSWRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.5111

PSA 50.61

MR 132.594

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.55285

PM7_Total_Energy_ev -4745.60716

PM7_Electronic_Energy_ev -44604.91428

PM7_Dipole_Debye 10.78777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.313

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 464.36

PM7_COSMO_Volue_cubic_ang 563.17

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.313

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.4955

PM7_Electronigativity_ev 7.4955

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 7.358548821218075

OPENEYE_Name (1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3ccccc3

Canonical_SMILES CC(C[C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccccc1)C

InChI 1/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/p+1/fC27H35N2O2/h28-29H/q+1

InChI_3D 1S/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/p+1/b17-16+/t24-,25+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,25,24,27,11,12,26,21,15,16,29,28,30,31/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;;s14s25;s22s23s25;s20s21s24;s16s26;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s28;/rC:4.5857,7.9899,0;-4.7354,3.585,0;4.7583,7.0049,0;3.6483,8.3383,0;-4.0933,2.8183,0;-4.398,4.5263,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.0406,6.7037,0;-2.7563,3.938,0;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;4.3347,2.6231,0;5.6187,3.2158,0;-1.1275,3.3488,0;3.742,3.9072,0;2.8037,4.2529,0;4.6804,3.5615,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;4.97,8.3098,0;-5.2277,3.4972,0;5.2278,6.8327,0;3.5642,8.8312,0;-4.2641,2.3484,0;-4.7207,4.9083,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.7827,2.6115,0;-3.2397,5.1735,0;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;3.8655,2.796,0;4.8038,2.4503,0;4.1618,2.154,0;5.4459,2.7466,0;5.7916,3.6849,0;6.0879,3.0429,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.5692,3.438,0;3.9149,4.3764,0;2.9766,4.7221,0;4.8532,4.0307,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL101756_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.sdf

Formula	C₂₇H₃₅N₂O₂
MW	419.59
InChIKey	WHKRVYHZFPLASH-DDWSSWRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.5111
PSA	50.61
MR	132.594
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.55285
PM7_Total_Energy_ev	-4745.60716
PM7_Electronic_Energy_ev	-44604.91428
PM7_Dipole_Debye	10.78777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.313
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	464.36
PM7_COSMO_Volue_cubic_ang	563.17
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.313
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.4955
PM7_Electronigativity_ev	7.4955
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	7.358548821218075
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S})-3-methyl-1-[(~{E})-styryl]butyl]-1-phenacyl-piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(CC(C)C)NC(=O)C2CCCC[NH+]2CC(=O)c3ccccc3
Canonical_SMILES	CC(C[C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccccc1)/C=C/c1ccccc1)C
InChI	1/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/p+1/fC27H35N2O2/h28-29H/q+1
InChI_3D	1S/C27H34N2O2/c1-21(2)19-24(17-16-22-11-5-3-6-12-22)28-27(31)25-15-9-10-18-29(25)20-26(30)23-13-7-4-8-14-23/h3-8,11-14,16-17,21,24-25H,9-10,15,18-20H2,1-2H3,(H,28,31)/p+1/b17-16+/t24-,25+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,7,8,9,10,19,13,14,20,25,24,27,11,12,26,21,15,16,29,28,30,31/E:(1,2)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s12;;;s17;s17;s18;s16s19;;;s15;;s14s25;s22s23s25;s20s21s24;s16s26;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s28;/rC:4.5857,7.9899,0;-4.7354,3.585,0;4.7583,7.0049,0;3.6483,8.3383,0;-4.0933,2.8183,0;-4.398,4.5263,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.1038,2.9948,0;-3.4084,4.7028,0;3.0406,6.7037,0;-2.7563,3.938,0;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;4.3347,2.6231,0;5.6187,3.2158,0;-1.1275,3.3488,0;3.742,3.9072,0;2.8037,4.2529,0;4.6804,3.5615,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;4.97,8.3098,0;-5.2277,3.4972,0;5.2278,6.8327,0;3.5642,8.8312,0;-4.2641,2.3484,0;-4.7207,4.9083,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.7827,2.6115,0;-3.2397,5.1735,0;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;3.8655,2.796,0;4.8038,2.4503,0;4.1618,2.154,0;5.4459,2.7466,0;5.7916,3.6849,0;6.0879,3.0429,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.5692,3.438,0;3.9149,4.3764,0;2.9766,4.7221,0;4.8532,4.0307,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL101756_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101756_p7.sdf