CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194348 (2536959)

Formula C₁₉H₁₃NO₄

MW 319.32

InChIKey MHTRBBQEAITDGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.558

PSA 61.44

MR 91.1965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.80459

PM7_Total_Energy_ev -3874.38637

PM7_Electronic_Energy_ev -27712.07623

PM7_Dipole_Debye 6.78484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 322.77

PM7_COSMO_Volue_cubic_ang 357.97

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.8010688454778965

OPENEYE_Name 5-methoxy-1-(2-oxochromen-4-yl)indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(cc(=O)o2)n3cc(c4c3ccc(c4)OC)C=O

Canonical_SMILES O=Cc1cn(c2c1cc(OC)cc2)c1cc(=O)oc2c1cccc2

InChI 1/C19H13NO4/c1-23-13-6-7-16-15(8-13)12(11-21)10-20(16)17-9-19(22)24-18-5-3-2-4-14(17)18/h2-11H,1H3

InChI_3D 1S/C19H13NO4/c1-23-13-6-7-16-15(8-13)12(11-21)10-20(16)17-9-19(22)24-18-5-3-2-4-14(17)18/h2-11H,1H3

AuxInfo 1/0/N:19,1,2,3,5,6,4,7,15,8,18,11,14,10,9,12,16,13,17,20,22,21,24,23/rA:37nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;d3;d8s9;s4d9;d5s10;s6d7;;s10d15;s15;s11;;s8s12s16;d17;d18;s13s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s19;s19;s19;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;5.2796,3.644,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;2.6938,-.3125,0;1.736,1.0058,0;4.2951,3.4321,0;;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;3.0028,-1.2636,0;-.8639,-1.5013,0;2.6938,1.3169,0;1.9722,4.7156,0;2.3336,-2.0067,0;3.628,4.1826,0;-.8653,-.5013,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;5.4355,4.119,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;3.4918,-1.3676,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates CHEMBL5194348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.sdf

Formula	C₁₉H₁₃NO₄
MW	319.32
InChIKey	MHTRBBQEAITDGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.558
PSA	61.44
MR	91.1965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.80459
PM7_Total_Energy_ev	-3874.38637
PM7_Electronic_Energy_ev	-27712.07623
PM7_Dipole_Debye	6.78484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	322.77
PM7_COSMO_Volue_cubic_ang	357.97
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.8010688454778965
OPENEYE_Name	5-methoxy-1-(2-oxochromen-4-yl)indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(cc(=O)o2)n3cc(c4c3ccc(c4)OC)C=O
Canonical_SMILES	O=Cc1cn(c2c1cc(OC)cc2)c1cc(=O)oc2c1cccc2
InChI	1/C19H13NO4/c1-23-13-6-7-16-15(8-13)12(11-21)10-20(16)17-9-19(22)24-18-5-3-2-4-14(17)18/h2-11H,1H3
InChI_3D	1S/C19H13NO4/c1-23-13-6-7-16-15(8-13)12(11-21)10-20(16)17-9-19(22)24-18-5-3-2-4-14(17)18/h2-11H,1H3
AuxInfo	1/0/N:19,1,2,3,5,6,4,7,15,8,18,11,14,10,9,12,16,13,17,20,22,21,24,23/rA:37nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;d3;d8s9;s4d9;d5s10;s6d7;;s10d15;s15;s11;;s8s12s16;d17;d18;s13s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s19;s19;s19;/rC:5.6326,1.9351,0;5.946,2.8907,0;4.6527,1.7326,0;.868,1.5138,0;5.2796,3.644,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.9827,2.4749,0;2.6938,-.3125,0;1.736,1.0058,0;4.2951,3.4321,0;;2.3285,3.0149,0;3.0028,2.268,0;2.6411,3.9721,0;3.0028,-1.2636,0;-.8639,-1.5013,0;2.6938,1.3169,0;1.9722,4.7156,0;2.3336,-2.0067,0;3.628,4.1826,0;-.8653,-.5013,0;5.9656,1.5621,0;6.4357,2.9919,0;4.4972,1.2574,0;.868,2.0138,0;5.4355,4.119,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8394,2.911,0;3.4918,-1.3676,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	CHEMBL5194348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194348.sdf