CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110131_t0 (10926)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey VXYVLVVOELUFPY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 5.1778

PSA 86.96

MR 98.7163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.61962

PM7_Total_Energy_ev -4132.49672

PM7_Electronic_Energy_ev -28962.25681

PM7_Dipole_Debye 4.37753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 395.87

PM7_COSMO_Volue_cubic_ang 429.62

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -5.447

PM7_Electronigativity_ev 5.447

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 3.538016813737181

OPENEYE_Name 7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)[N+](=O)[O-])CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)[N](=O)O

InChI 1/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H24NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)(H,24,25)

AuxInfo 1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,23,25,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,25,23,22,24/E:(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:21.5/rA:48nCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;s12;s21;d13;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,-5.5104,0;.866,9.5104,0;-.866,-5.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;

Duplicates CHEMBL110131_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	VXYVLVVOELUFPY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	5.1778
PSA	86.96
MR	98.7163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.61962
PM7_Total_Energy_ev	-4132.49672
PM7_Electronic_Energy_ev	-28962.25681
PM7_Dipole_Debye	4.37753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	395.87
PM7_COSMO_Volue_cubic_ang	429.62
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-5.447
PM7_Electronigativity_ev	5.447
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	3.538016813737181
OPENEYE_Name	7-[4-[(4-nitrophenyl)methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)[N+](=O)[O-])CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)[N](=O)O
InChI	1/C20H23NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H24NO4/c22-20(23)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)21(24)25/h7-14H,1-6,15H2,(H,22,23)(H,24,25)
AuxInfo	1/1/N:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,23,25,22,24/E:(7,8)(9,10)(11,12)(13,14)(22,23)(24,25)/F:19,20,17,18,15,16,3,4,1,2,5,6,7,8,14,11,9,10,12,13,21,25,23,22,24/E:(7,8)(9,10)(11,12)(13,14)(24,25)/CRV:21.5/rA:48nCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;s9s10;s11;s13;s15;s16;s17;s18s19;s12;s21;d13;d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,-5.5104,0;.866,9.5104,0;-.866,-5.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;
Duplicates	CHEMBL110131_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110131_t0.sdf