CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101038_p7 (1098)

Formula C₂₃H₃₅N₂O₂

MW 371.54

InChIKey CVYXVHLERDWPTG-CRCDRTKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 63

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 0

XLogP3 0

XLogP 4.86

logP 4.6073

PSA 50.61

MR 117.499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.99568

PM7_Total_Energy_ev -4254.83834

PM7_Electronic_Energy_ev -38094.56357

PM7_Dipole_Debye 12.90599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.35

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 430.29

PM7_COSMO_Volue_cubic_ang 510.57

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.35

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -7.5445

PM7_Electronigativity_ev 7.5445

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 7.478581034029694

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

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

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

InChI 1/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/p+1/fC23H35N2O2/h24-25H/q+1

InChI_3D 1S/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/p+1/b15-14+/t18-,21+,22-/m0/s1

AuxInfo 1/1/N:17,16,18,21,19,1,2,3,11,12,4,5,13,7,8,14,20,23,6,10,22,15,9,25,24,27,26/E:(7,8)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;;;;s10s16;s10;s17;s8;s18s21s22;s14s15s20;s9s22;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s24;/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;3.0406,6.7037,0;1.6956,5.5841,0;1.8654,4.5986,0;1.4725,3.1448,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0915,5.9943,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.4316,5.0539,0;-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;.8327,3.9134,0;-2.7563,3.938,0;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;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;-1.5616,6.1644,0;-.6213,5.8242,0;-.9214,6.4645,0;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;-1.9018,5.224,0;-.9615,4.8838,0;-.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 CHEMBL101038_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.sdf

Formula	C₂₃H₃₅N₂O₂
MW	371.54
InChIKey	CVYXVHLERDWPTG-CRCDRTKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	63
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	0
XLogP3	0
XLogP	4.86
logP	4.6073
PSA	50.61
MR	117.499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.99568
PM7_Total_Energy_ev	-4254.83834
PM7_Electronic_Energy_ev	-38094.56357
PM7_Dipole_Debye	12.90599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.35
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	430.29
PM7_COSMO_Volue_cubic_ang	510.57
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.35
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-7.5445
PM7_Electronigativity_ev	7.5445
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	7.478581034029694
OPENEYE_Name	(1~{S},2~{S})-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]-1-(2-oxobutyl)piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)CC)/C=C/c1ccccc1)C
InChI	1/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/p+1/fC23H35N2O2/h24-25H/q+1
InChI_3D	1S/C23H34N2O2/c1-4-18(3)21(15-14-19-11-7-6-8-12-19)24-23(27)22-13-9-10-16-25(22)17-20(26)5-2/h6-8,11-12,14-15,18,21-22H,4-5,9-10,13,16-17H2,1-3H3,(H,24,27)/p+1/b15-14+/t18-,21+,22-/m0/s1
AuxInfo	1/1/N:17,16,18,21,19,1,2,3,11,12,4,5,13,7,8,14,20,23,6,10,22,15,9,25,24,27,26/E:(7,8)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;;;;s10s16;s10;s17;s8;s18s21s22;s14s15s20;s9s22;d9;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s24;/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;3.0406,6.7037,0;1.6956,5.5841,0;1.8654,4.5986,0;1.4725,3.1448,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0915,5.9943,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.4316,5.0539,0;-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;.8327,3.9134,0;-2.7563,3.938,0;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;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;-1.5616,6.1644,0;-.6213,5.8242,0;-.9214,6.4645,0;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;-1.9018,5.224,0;-.9615,4.8838,0;-.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	CHEMBL101038_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101038_p7.sdf