CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107480 (7985)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey CIMWKLHDLHWKII-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.1815

PSA 77.48

MR 98.9959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.63737

PM7_Total_Energy_ev -3806.24828

PM7_Electronic_Energy_ev -26962.79251

PM7_Dipole_Debye 5.40207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 351.97

PM7_COSMO_Volue_cubic_ang 378.34

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 2.8923154364701076

OPENEYE_Name ~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-1~{H}-indole-5-carboxamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc4c(c3)cc[nH]4

Canonical_SMILES O=C(c1ccc2c(c1)cc[nH]2)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C20H15N3O2/c24-19-8-6-15(16-3-1-2-4-17(16)19)12-22-23-20(25)14-5-7-18-13(11-14)9-10-21-18/h1-12,21,24H,(H,23,25)/f/h23H

InChI_3D 1S/C20H15N3O2/c24-19-8-6-15(16-3-1-2-4-17(16)19)12-22-23-20(25)14-5-7-18-13(11-14)9-10-21-18/h1-12,21,24H,(H,23,25)/b22-12+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,19,14,15,16,12,13,17,18,20,22,21,23,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;d3;d4s12;s9s10;s5d10;d6s12;s7d14;d8s13;s16;s15;w19;s11s17;s20s21;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s23;s25;/rC:-1.7193,-6.0068,0;-2.5894,-6.511,0;-1.7237,-5.0063,0;-3.4639,-6.0147,0;0,1.0058,0;-3.4633,-3.0014,0;.868,1.5138,0;-4.3328,-3.5067,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;-2.5902,-4.5038,0;-3.4597,-5.0091,0;1.736,-.0012,0;;-2.593,-3.5038,0;1.736,1.0058,0;-4.332,-4.5144,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;-5.1959,-5.018,0;-1.2855,-6.2555,0;-2.5872,-7.011,0;-1.291,-4.7557,0;-3.8965,-6.2653,0;-.4337,1.2545,0;-3.464,-2.5014,0;.868,2.0138,0;-4.7663,-3.2575,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.2943,-3.2519,0;2.8483,1.7924,0;-.4305,-1.7506,0;-5.1938,-5.518,0;

Duplicates CHEMBL107480

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	CIMWKLHDLHWKII-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.1815
PSA	77.48
MR	98.9959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.63737
PM7_Total_Energy_ev	-3806.24828
PM7_Electronic_Energy_ev	-26962.79251
PM7_Dipole_Debye	5.40207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	351.97
PM7_COSMO_Volue_cubic_ang	378.34
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	2.8923154364701076
OPENEYE_Name	~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-1~{H}-indole-5-carboxamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc4c(c3)cc[nH]4
Canonical_SMILES	O=C(c1ccc2c(c1)cc[nH]2)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C20H15N3O2/c24-19-8-6-15(16-3-1-2-4-17(16)19)12-22-23-20(25)14-5-7-18-13(11-14)9-10-21-18/h1-12,21,24H,(H,23,25)/f/h23H
InChI_3D	1S/C20H15N3O2/c24-19-8-6-15(16-3-1-2-4-17(16)19)12-22-23-20(25)14-5-7-18-13(11-14)9-10-21-18/h1-12,21,24H,(H,23,25)/b22-12+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,19,14,15,16,12,13,17,18,20,22,21,23,25,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;d3;d4s12;s9s10;s5d10;d6s12;s7d14;d8s13;s16;s15;w19;s11s17;s20s21;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s23;s25;/rC:-1.7193,-6.0068,0;-2.5894,-6.511,0;-1.7237,-5.0063,0;-3.4639,-6.0147,0;0,1.0058,0;-3.4633,-3.0014,0;.868,1.5138,0;-4.3328,-3.5067,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;-2.5902,-4.5038,0;-3.4597,-5.0091,0;1.736,-.0012,0;;-2.593,-3.5038,0;1.736,1.0058,0;-4.332,-4.5144,0;-1.7277,-3.0025,0;-.8653,-.5013,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-.8639,-1.5013,0;-1.732,-.0025,0;-5.1959,-5.018,0;-1.2855,-6.2555,0;-2.5872,-7.011,0;-1.291,-4.7557,0;-3.8965,-6.2653,0;-.4337,1.2545,0;-3.464,-2.5014,0;.868,2.0138,0;-4.7663,-3.2575,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.2943,-3.2519,0;2.8483,1.7924,0;-.4305,-1.7506,0;-5.1938,-5.518,0;
Duplicates	CHEMBL107480
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107480.sdf