CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195643 (2538378)

Formula C₁₈H₁₁NO₃

MW 289.29

InChIKey ACHOXSTVHNTMLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.5053

PSA 63.07

MR 84.2152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.64866

PM7_Total_Energy_ev -3429.91935

PM7_Electronic_Energy_ev -23569.99944

PM7_Dipole_Debye 7.69837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 293.29

PM7_COSMO_Volue_cubic_ang 328.73

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 3.4564639109291018

OPENEYE_Name 4-(1~{H}-indole-3-carbonyl)chromen-2-one

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)c3c4ccccc4oc(=O)c3

Canonical_SMILES O=c1oc2ccccc2c(c1)C(=O)c1c[nH]c2c1cccc2

InChI 1/C18H11NO3/c20-17-9-13(12-6-2-4-8-16(12)22-17)18(21)14-10-19-15-7-3-1-5-11(14)15/h1-10,19H

InChI_3D 1S/C18H11NO3/c20-17-9-13(12-6-2-4-8-16(12)22-17)18(21)14-10-19-15-7-3-1-5-11(14)15/h1-10,19H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,16,12,13,14,17,18,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;d7s10;d8s11;;s11d15;s15;s12s16;s9s13;d17;d18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;/rC:;3.9246,-4.1217,0;0,1.0058,0;4.9077,-4.3336,0;.868,-.4978,0;3.6208,-3.1683,0;.868,1.5138,0;5.5873,-3.5921,0;3.2858,.5023,0;1.736,-.0012,0;4.2891,-2.4244,0;2.6938,-.3125,0;1.736,1.0058,0;5.2737,-2.6352,0;4.6533,-.7229,0;3.9809,-1.4715,0;5.638,-.9337,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.3075,-.1909,0;2.3336,-2.0067,0;5.9504,-1.8933,0;-.4327,-.2506,0;3.5884,-4.4919,0;-.4337,1.2545,0;5.0595,-4.81,0;.8677,-.9978,0;3.132,-3.0633,0;.868,2.0138,0;6.076,-3.6976,0;3.7858,.5023,0;4.4988,-.2473,0;2.8483,1.7924,0;

Duplicates CHEMBL5195643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.sdf

Formula	C₁₈H₁₁NO₃
MW	289.29
InChIKey	ACHOXSTVHNTMLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.5053
PSA	63.07
MR	84.2152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.64866
PM7_Total_Energy_ev	-3429.91935
PM7_Electronic_Energy_ev	-23569.99944
PM7_Dipole_Debye	7.69837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	293.29
PM7_COSMO_Volue_cubic_ang	328.73
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	3.4564639109291018
OPENEYE_Name	4-(1~{H}-indole-3-carbonyl)chromen-2-one
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)c3c4ccccc4oc(=O)c3
Canonical_SMILES	O=c1oc2ccccc2c(c1)C(=O)c1c[nH]c2c1cccc2
InChI	1/C18H11NO3/c20-17-9-13(12-6-2-4-8-16(12)22-17)18(21)14-10-19-15-7-3-1-5-11(14)15/h1-10,19H
InChI_3D	1S/C18H11NO3/c20-17-9-13(12-6-2-4-8-16(12)22-17)18(21)14-10-19-15-7-3-1-5-11(14)15/h1-10,19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,16,12,13,14,17,18,19,20,21,22/rA:33nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d9s10;d7s10;d8s11;;s11d15;s15;s12s16;s9s13;d17;d18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;/rC:;3.9246,-4.1217,0;0,1.0058,0;4.9077,-4.3336,0;.868,-.4978,0;3.6208,-3.1683,0;.868,1.5138,0;5.5873,-3.5921,0;3.2858,.5023,0;1.736,-.0012,0;4.2891,-2.4244,0;2.6938,-.3125,0;1.736,1.0058,0;5.2737,-2.6352,0;4.6533,-.7229,0;3.9809,-1.4715,0;5.638,-.9337,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.3075,-.1909,0;2.3336,-2.0067,0;5.9504,-1.8933,0;-.4327,-.2506,0;3.5884,-4.4919,0;-.4337,1.2545,0;5.0595,-4.81,0;.8677,-.9978,0;3.132,-3.0633,0;.868,2.0138,0;6.076,-3.6976,0;3.7858,.5023,0;4.4988,-.2473,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195643.sdf