CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185975 (2527794)

Formula C₁₈H₁₅NO₂

MW 277.32

InChIKey ZSZSKQBTDJDJLU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.7996

PSA 49.33

MR 84.7707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.08439

PM7_Total_Energy_ev -3190.0491

PM7_Electronic_Energy_ev -22289.99304

PM7_Dipole_Debye 2.79943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 299.32

PM7_COSMO_Volue_cubic_ang 333.57

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.1896016673054812

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(1-naphthyl)acetamide

SMILES c1ccc2c(c1)cccc2CC(=O)Nc3cccc(c3)O

Canonical_SMILES O=C(Cc1cccc2c1cccc2)Nc1cccc(c1)O

InChI 1/C18H15NO2/c20-16-9-4-8-15(12-16)19-18(21)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,20H,11H2,(H,19,21)/f/h19H

InChI_3D 1S/C18H15NO2/c20-16-9-4-8-15(12-16)19-18(21)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,20H,11H2,(H,19,21)

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,6,18,11,12,14,15,16,13,17,19,21,20/F:m/rA:36nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;d8s13;s9d11;d10s11;;s14s17;s15s17;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8521,6.509,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8592,5.509,0;1.7206,7.0152,0;2.5943,5.5163,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7258,5.0101,0;2.5961,6.5214,0;2.5959,3.5124,0;2.5985,2.5124,0;1.7285,4.0101,0;3.4605,4.0147,0;3.46,7.025,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.4177,6.7566,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;.4272,5.2572,0;1.7171,7.5152,0;3.0276,5.2668,0;2.0985,2.5111,0;3.0985,2.5137,0;1.2962,3.7589,0;3.458,7.525,0;

Duplicates CHEMBL5185975

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.sdf

Formula	C₁₈H₁₅NO₂
MW	277.32
InChIKey	ZSZSKQBTDJDJLU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.7996
PSA	49.33
MR	84.7707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.08439
PM7_Total_Energy_ev	-3190.0491
PM7_Electronic_Energy_ev	-22289.99304
PM7_Dipole_Debye	2.79943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	299.32
PM7_COSMO_Volue_cubic_ang	333.57
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.1896016673054812
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(1-naphthyl)acetamide
SMILES	c1ccc2c(c1)cccc2CC(=O)Nc3cccc(c3)O
Canonical_SMILES	O=C(Cc1cccc2c1cccc2)Nc1cccc(c1)O
InChI	1/C18H15NO2/c20-16-9-4-8-15(12-16)19-18(21)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,20H,11H2,(H,19,21)/f/h19H
InChI_3D	1S/C18H15NO2/c20-16-9-4-8-15(12-16)19-18(21)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12,20H,11H2,(H,19,21)
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,6,18,11,12,14,15,16,13,17,19,21,20/F:m/rA:36nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;d8s13;s9d11;d10s11;;s14s17;s15s17;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8521,6.509,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;.8592,5.509,0;1.7206,7.0152,0;2.5943,5.5163,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;1.7258,5.0101,0;2.5961,6.5214,0;2.5959,3.5124,0;2.5985,2.5124,0;1.7285,4.0101,0;3.4605,4.0147,0;3.46,7.025,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.4177,6.7566,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;.4272,5.2572,0;1.7171,7.5152,0;3.0276,5.2668,0;2.0985,2.5111,0;3.0985,2.5137,0;1.2962,3.7589,0;3.458,7.525,0;
Duplicates	CHEMBL5185975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185975.sdf