CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193223 (2535700)

Formula C₂₁H₂₀N₂O₂

MW 332.4

InChIKey XHELWWLNKWASPL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.5722

PSA 61.36

MR 100.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.63415

PM7_Total_Energy_ev -3812.03688

PM7_Electronic_Energy_ev -31023.95344

PM7_Dipole_Debye 3.44998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 334.83

PM7_COSMO_Volue_cubic_ang 419.09

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.2155

PM7_Electronigativity_ev 4.2155

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.2779695231380592

OPENEYE_Name 2-anilino-~{N}-[2-(4-hydroxyphenyl)ethyl]benzamide

SMILES c1ccc(cc1)Nc2ccccc2C(=O)NCCc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)CCNC(=O)c1ccccc1Nc1ccccc1

InChI 1/C21H20N2O2/c24-18-12-10-16(11-13-18)14-15-22-21(25)19-8-4-5-9-20(19)23-17-6-2-1-3-7-17/h1-13,23-24H,14-15H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H20N2O2/c24-18-12-10-16(11-13-18)14-15-22-21(25)19-8-4-5-9-20(19)23-17-6-2-1-3-7-17/h1-13,23-24H,14-15H2,(H,22,25)

AuxInfo 1/1/N:1,3,4,2,5,9,10,6,11,7,8,12,13,20,21,15,16,18,14,17,19,23,22,25,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;d6;s7d8;d9s10;d11s14;s12d13;s14;s15;s20;s16s17;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s25;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;2.5774,9.2758,0;3.4494,7.7758,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;3.4465,9.7809,0;4.3184,8.2809,0;-.872,5.2655,0;2.5833,8.2757,0;0,2.0104,0;-.866,4.2604,0;4.3214,9.2861,0;-.0074,5.7681,0;1.7187,7.7732,0;.8542,7.2706,0;0,3.7604,0;-.0104,6.7681,0;.8601,5.2706,0;5.1859,9.7886,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;2.1433,9.5238,0;3.4501,7.2758,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;3.4435,10.2809,0;4.7514,8.0309,0;1.97,7.3409,0;1.4675,8.2055,0;1.1055,6.8384,0;.6029,7.7029,0;.433,4.0104,0;-.4441,7.0168,0;5.1844,10.2886,0;

Duplicates CHEMBL5193223

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.sdf

Formula	C₂₁H₂₀N₂O₂
MW	332.4
InChIKey	XHELWWLNKWASPL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.5722
PSA	61.36
MR	100.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.63415
PM7_Total_Energy_ev	-3812.03688
PM7_Electronic_Energy_ev	-31023.95344
PM7_Dipole_Debye	3.44998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	334.83
PM7_COSMO_Volue_cubic_ang	419.09
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.2155
PM7_Electronigativity_ev	4.2155
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.2779695231380592
OPENEYE_Name	2-anilino-~{N}-[2-(4-hydroxyphenyl)ethyl]benzamide
SMILES	c1ccc(cc1)Nc2ccccc2C(=O)NCCc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)CCNC(=O)c1ccccc1Nc1ccccc1
InChI	1/C21H20N2O2/c24-18-12-10-16(11-13-18)14-15-22-21(25)19-8-4-5-9-20(19)23-17-6-2-1-3-7-17/h1-13,23-24H,14-15H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H20N2O2/c24-18-12-10-16(11-13-18)14-15-22-21(25)19-8-4-5-9-20(19)23-17-6-2-1-3-7-17/h1-13,23-24H,14-15H2,(H,22,25)
AuxInfo	1/1/N:1,3,4,2,5,9,10,6,11,7,8,12,13,20,21,15,16,18,14,17,19,23,22,25,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;d6;s7d8;d9s10;d11s14;s12d13;s14;s15;s20;s16s17;s19s21;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s25;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;2.5774,9.2758,0;3.4494,7.7758,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;3.4465,9.7809,0;4.3184,8.2809,0;-.872,5.2655,0;2.5833,8.2757,0;0,2.0104,0;-.866,4.2604,0;4.3214,9.2861,0;-.0074,5.7681,0;1.7187,7.7732,0;.8542,7.2706,0;0,3.7604,0;-.0104,6.7681,0;.8601,5.2706,0;5.1859,9.7886,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;2.1433,9.5238,0;3.4501,7.2758,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;3.4435,10.2809,0;4.7514,8.0309,0;1.97,7.3409,0;1.4675,8.2055,0;1.1055,6.8384,0;.6029,7.7029,0;.433,4.0104,0;-.4441,7.0168,0;5.1844,10.2886,0;
Duplicates	CHEMBL5193223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193223.sdf