CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101160_p7 (1242)

Formula C₂₇H₃₄ClN₂O₂

MW 454.03

InChIKey SMPHARQWJLJFBD-RWRGEPKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

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 6.69

logP 6.1645

PSA 50.61

MR 137.604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.19747

PM7_Total_Energy_ev -4998.95532

PM7_Electronic_Energy_ev -46453.4451

PM7_Dipole_Debye 11.50183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -3.889

PM7_COSMO_Area_square_ang 487.52

PM7_COSMO_Volue_cubic_ang 582.76

PM7_Electron_Affinity_ev 3.889

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -7.6105

PM7_Electronigativity_ev 7.6105

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 7.781769481391912

OPENEYE_Name (1~{S},2~{S})-1-[2-(4-chlorophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)c3ccc(cc3)Cl

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccc(cc1)Cl)/C=C/c1ccccc1)C

InChI 1/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/p+1/fC27H34ClN2O2/h29-30H/q+1

InChI_3D 1S/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/p+1/b17-12+/t20-,24+,25-/m0/s1

AuxInfo 1/1/N:22,23,25,1,2,3,17,18,4,5,19,13,6,7,8,9,14,20,24,27,10,11,12,26,21,15,16,32,29,28,30,31/E:(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.3984,4.7046,0;-3.0937,2.9966,0;-4.3879,4.5281,0;-4.0833,2.8201,0;3.0406,6.7037,0;-2.7563,3.938,0;-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;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.7199,3.4094,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-3.2276,5.1746,0;-2.771,2.6147,0;-4.709,4.9115,0;-4.252,2.3494,0;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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL101160_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.sdf

Formula	C₂₇H₃₄ClN₂O₂
MW	454.03
InChIKey	SMPHARQWJLJFBD-RWRGEPKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
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	6.69
logP	6.1645
PSA	50.61
MR	137.604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.19747
PM7_Total_Energy_ev	-4998.95532
PM7_Electronic_Energy_ev	-46453.4451
PM7_Dipole_Debye	11.50183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-3.889
PM7_COSMO_Area_square_ang	487.52
PM7_COSMO_Volue_cubic_ang	582.76
PM7_Electron_Affinity_ev	3.889
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-7.6105
PM7_Electronigativity_ev	7.6105
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	7.781769481391912
OPENEYE_Name	(1~{S},2~{S})-1-[2-(4-chlorophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)c3ccc(cc3)Cl
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccc(cc1)Cl)/C=C/c1ccccc1)C
InChI	1/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/p+1/fC27H34ClN2O2/h29-30H/q+1
InChI_3D	1S/C27H33ClN2O2/c1-3-20(2)24(17-12-21-9-5-4-6-10-21)29-27(32)25-11-7-8-18-30(25)19-26(31)22-13-15-23(28)16-14-22/h4-6,9-10,12-17,20,24-25H,3,7-8,11,18-19H2,1-2H3,(H,29,32)/p+1/b17-12+/t20-,24+,25-/m0/s1
AuxInfo	1/1/N:22,23,25,1,2,3,17,18,4,5,19,13,6,7,8,9,14,20,24,27,10,11,12,26,21,15,16,32,29,28,30,31/E:(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s11;;;s17;s17;s18;s16s19;;;s15;s22;s14;s23s25s26;s20s21s24;s16s26;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.3984,4.7046,0;-3.0937,2.9966,0;-4.3879,4.5281,0;-4.0833,2.8201,0;3.0406,6.7037,0;-2.7563,3.938,0;-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;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.7199,3.4094,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-3.2276,5.1746,0;-2.771,2.6147,0;-4.709,4.9115,0;-4.252,2.3494,0;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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL101160_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101160_p7.sdf