CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100614_p7 (643)

Formula C₂₂H₃₃N₂O₂

MW 357.51

InChIKey CFPTVYJKMJFLGL-PWPJIYGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 9

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 4.51

logP 4.2172

PSA 50.61

MR 112.692

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.54649

PM7_Total_Energy_ev -4104.90498

PM7_Electronic_Energy_ev -35905.44248

PM7_Dipole_Debye 13.56319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.365

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 411.66

PM7_COSMO_Volue_cubic_ang 488.57

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 11.365

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 7.58600647120972

OPENEYE_Name (1~{S},2~{S})-1-acetonyl-~{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)C

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

InChI 1/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/p+1/fC22H33N2O2/h23-24H/q+1

InChI_3D 1S/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/p+1/b14-13+/t17-,20+,21-/m0/s1

AuxInfo 1/1/N:17,18,16,20,1,2,3,11,12,4,5,13,7,8,14,19,22,10,6,21,15,9,24,23,26,25/E:(6,7)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;s10;;;s10;s17;s8;s18s20s21;s14s15s19;s9s21;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;s22;s24;s23;/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;-1.4316,5.0539,0;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;.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;-1.9018,5.224,0;-.9615,4.8838,0;-1.2616,5.5241,0;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 CHEMBL100614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.sdf

Formula	C₂₂H₃₃N₂O₂
MW	357.51
InChIKey	CFPTVYJKMJFLGL-PWPJIYGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	9
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	4.51
logP	4.2172
PSA	50.61
MR	112.692
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.54649
PM7_Total_Energy_ev	-4104.90498
PM7_Electronic_Energy_ev	-35905.44248
PM7_Dipole_Debye	13.56319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.365
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	411.66
PM7_COSMO_Volue_cubic_ang	488.57
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	11.365
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	7.58600647120972
OPENEYE_Name	(1~{S},2~{S})-1-acetonyl-~{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)C
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)C)/C=C/c1ccccc1)C
InChI	1/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/p+1/fC22H33N2O2/h23-24H/q+1
InChI_3D	1S/C22H32N2O2/c1-4-17(2)20(14-13-19-10-6-5-7-11-19)23-22(26)21-12-8-9-15-24(21)16-18(3)25/h5-7,10-11,13-14,17,20-21H,4,8-9,12,15-16H2,1-3H3,(H,23,26)/p+1/b14-13+/t17-,20+,21-/m0/s1
AuxInfo	1/1/N:17,18,16,20,1,2,3,11,12,4,5,13,7,8,14,19,22,10,6,21,15,9,24,23,26,25/E:(6,7)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;;;s11;s11;s12;s9s13;s10;;;s10;s17;s8;s18s20s21;s14s15s19;s9s21;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;s22;s24;s23;/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;-1.4316,5.0539,0;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;.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;-1.9018,5.224,0;-.9615,4.8838,0;-1.2616,5.5241,0;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	CHEMBL100614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100614_p7.sdf