CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105808 (6049)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey KOXRFVAXGRMERH-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.1178

PSA 40.54

MR 73.0443

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.22338

PM7_Total_Energy_ev -2821.46176

PM7_Electronic_Energy_ev -17694.55422

PM7_Dipole_Debye 6.10663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 279.19

PM7_COSMO_Volue_cubic_ang 296.46

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.4841236064472803

OPENEYE_Name 4-[4-(dimethylamino)phenyl]benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)N(C)C)C(=O)O

Canonical_SMILES CN(c1ccc(cc1)c1ccc(cc1)C(=O)O)C

InChI 1/C15H15NO2/c1-16(2)14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)18/h3-10H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H15NO2/c1-16(2)14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)18/h3-10H,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,2,5,6,3,4,7,8,9,10,11,12,13,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/F:14,15,1,2,5,6,3,4,7,8,9,10,11,12,13,16,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-4.5104,0;.866,-4.5104,0;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-1.116,-4.0774,0;-.616,-4.9434,0;-1.299,-4.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.866,4.0104,0;

Duplicates CHEMBL105808

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	KOXRFVAXGRMERH-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.1178
PSA	40.54
MR	73.0443
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.22338
PM7_Total_Energy_ev	-2821.46176
PM7_Electronic_Energy_ev	-17694.55422
PM7_Dipole_Debye	6.10663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	279.19
PM7_COSMO_Volue_cubic_ang	296.46
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.4841236064472803
OPENEYE_Name	4-[4-(dimethylamino)phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)N(C)C)C(=O)O
Canonical_SMILES	CN(c1ccc(cc1)c1ccc(cc1)C(=O)O)C
InChI	1/C15H15NO2/c1-16(2)14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)18/h3-10H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H15NO2/c1-16(2)14-9-7-12(8-10-14)11-3-5-13(6-4-11)15(17)18/h3-10H,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,2,5,6,3,4,7,8,9,10,11,12,13,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/F:14,15,1,2,5,6,3,4,7,8,9,10,11,12,13,16,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-1.4975,0;.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.5027,0;.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;-.866,-4.5104,0;.866,-4.5104,0;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;-1.116,-4.0774,0;-.616,-4.9434,0;-1.299,-4.7604,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;-.866,4.0104,0;
Duplicates	CHEMBL105808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105808.sdf