CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185360 (2527140)

Formula C₁₅H₉NO

MW 219.24

InChIKey HBZVMNVUEXEASC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.8162

PSA 32.59

MR 72.301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.2436

PM7_Total_Energy_ev -2442.7393

PM7_Electronic_Energy_ev -15129.94477

PM7_Dipole_Debye 2.35981

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.775

PM7_COSMO_Area_square_ang 237.19

PM7_COSMO_Volue_cubic_ang 252.63

PM7_Electron_Affinity_ev 1.775

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 3.9980671416537974

OPENEYE_Name indeno[1,2-b]indol-9-ol

SMILES c1ccc2c(c1)C=C3C2=Nc4c3c(ccc4)O

Canonical_SMILES Oc1cccc2c1C1=Cc3c(C1=N2)cccc3

InChI 1/C15H9NO/c17-13-7-3-6-12-14(13)11-8-9-4-1-2-5-10(9)15(11)16-12/h1-8,17H

InChI_3D 1S/C15H9NO/c17-13-7-3-6-12-14(13)11-8-9-4-1-2-5-10(9)15(11)16-12/h1-8,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,8,9,14,11,12,10,15,16,17/rA:26nCCCCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;s10d13;s9s14;s11d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;/rC:;.1782,-.9896,0;6.2098,-.7228,0;.769,.6466,0;1.1255,-1.3326,0;5.4395,-1.3707,0;6.0311,.2686,0;1.7099,.308,0;1.8882,-.6815,0;4.318,-.0402,0;4.4967,-1.0317,0;5.082,.6121,0;2.5895,.7889,0;3.321,.0938,0;2.8854,-.8132,0;3.6133,-1.5077,0;4.9032,1.596,0;-.4702,.1699,0;-.204,-1.312,0;6.6801,-.8926,0;.681,1.1388,0;1.2148,-1.8246,0;5.5276,-1.8629,0;6.4132,.5911,0;2.6542,1.2847,0;4.4325,1.7646,0;

Duplicates CHEMBL5185360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.sdf

Formula	C₁₅H₉NO
MW	219.24
InChIKey	HBZVMNVUEXEASC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.8162
PSA	32.59
MR	72.301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.2436
PM7_Total_Energy_ev	-2442.7393
PM7_Electronic_Energy_ev	-15129.94477
PM7_Dipole_Debye	2.35981
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.775
PM7_COSMO_Area_square_ang	237.19
PM7_COSMO_Volue_cubic_ang	252.63
PM7_Electron_Affinity_ev	1.775
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	3.9980671416537974
OPENEYE_Name	indeno[1,2-b]indol-9-ol
SMILES	c1ccc2c(c1)C=C3C2=Nc4c3c(ccc4)O
Canonical_SMILES	Oc1cccc2c1C1=Cc3c(C1=N2)cccc3
InChI	1/C15H9NO/c17-13-7-3-6-12-14(13)11-8-9-4-1-2-5-10(9)15(11)16-12/h1-8,17H
InChI_3D	1S/C15H9NO/c17-13-7-3-6-12-14(13)11-8-9-4-1-2-5-10(9)15(11)16-12/h1-8,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,8,9,14,11,12,10,15,16,17/rA:26nCCCCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;s8;s10d13;s9s14;s11d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;/rC:;.1782,-.9896,0;6.2098,-.7228,0;.769,.6466,0;1.1255,-1.3326,0;5.4395,-1.3707,0;6.0311,.2686,0;1.7099,.308,0;1.8882,-.6815,0;4.318,-.0402,0;4.4967,-1.0317,0;5.082,.6121,0;2.5895,.7889,0;3.321,.0938,0;2.8854,-.8132,0;3.6133,-1.5077,0;4.9032,1.596,0;-.4702,.1699,0;-.204,-1.312,0;6.6801,-.8926,0;.681,1.1388,0;1.2148,-1.8246,0;5.5276,-1.8629,0;6.4132,.5911,0;2.6542,1.2847,0;4.4325,1.7646,0;
Duplicates	CHEMBL5185360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185360.sdf