CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100349 (374)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey JUQQBSODJNVOJH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.3286

PSA 50.19

MR 99.0428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.22623

PM7_Total_Energy_ev -3693.91701

PM7_Electronic_Energy_ev -28040.09519

PM7_Dipole_Debye 2.04854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 380.81

PM7_COSMO_Volue_cubic_ang 430.92

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.536470801317234

OPENEYE_Name (~{Z})-10-phenyl-10-(3-pyridyl)dec-9-enoic acid

SMILES c1ccc(cc1)C(=CCCCCCCCC(=O)O)c2cccnc2

Canonical_SMILES OC(=O)CCCCCCC/C=C(c1cccnc1)/c1ccccc1

InChI 1/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/b20-14-

AuxInfo 1/1/N:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,23,24/E:(6,7)(11,12)(23,24)/F:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,24,23/E:(6,7)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17;s18;s19s20;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.2601,8.119,0;3.25,1.119,0;3.2587,7.119,0;3.2514,2.119,0;3.2572,6.119,0;3.2529,3.119,0;3.2558,5.119,0;3.2543,4.119,0;0,2.0104,0;4.1269,8.6178,0;2.3948,8.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7587,7.1183,0;2.7587,7.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7572,6.1183,0;2.7572,6.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7558,5.1183,0;2.7558,5.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;2.3956,9.1203,0;

Duplicates CHEMBL100349;CHEMBL101813

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	JUQQBSODJNVOJH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.3286
PSA	50.19
MR	99.0428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.22623
PM7_Total_Energy_ev	-3693.91701
PM7_Electronic_Energy_ev	-28040.09519
PM7_Dipole_Debye	2.04854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	380.81
PM7_COSMO_Volue_cubic_ang	430.92
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.536470801317234
OPENEYE_Name	(~{Z})-10-phenyl-10-(3-pyridyl)dec-9-enoic acid
SMILES	c1ccc(cc1)C(=CCCCCCCCC(=O)O)c2cccnc2
Canonical_SMILES	OC(=O)CCCCCCC/C=C(c1cccnc1)/c1ccccc1
InChI	1/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H25NO2/c23-21(24)15-9-4-2-1-3-8-14-20(18-11-6-5-7-12-18)19-13-10-16-22-17-19/h5-7,10-14,16-17H,1-4,8-9,15H2,(H,23,24)/b20-14-
AuxInfo	1/1/N:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,23,24/E:(6,7)(11,12)(23,24)/F:19,21,17,20,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,22,24,23/E:(6,7)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17;s18;s19s20;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.2601,8.119,0;3.25,1.119,0;3.2587,7.119,0;3.2514,2.119,0;3.2572,6.119,0;3.2529,3.119,0;3.2558,5.119,0;3.2543,4.119,0;0,2.0104,0;4.1269,8.6178,0;2.3948,8.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7587,7.1183,0;2.7587,7.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7572,6.1183,0;2.7572,6.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7558,5.1183,0;2.7558,5.1198,0;2.7543,4.1198,0;3.7543,4.1183,0;2.3956,9.1203,0;
Duplicates	CHEMBL100349;CHEMBL101813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100349.sdf