CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01765 (1998)

Formula C₁₇H₁₂N₂O₃

MW 292.29

InChIKey INSBKYCYLCEBOD-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.5611

PSA 74.57

MR 84.5745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.29719

PM7_Total_Energy_ev -3508.15528

PM7_Electronic_Energy_ev -24685.33977

PM7_Dipole_Debye 2.7584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 292.19

PM7_COSMO_Volue_cubic_ang 327.35

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 2.9669731827111985

OPENEYE_Name 2-(5-oxo-6~{H}-indolo[1,2-a]quinazolin-7-yl)acetic acid

SMILES c1ccc2c(c1)c(c3n2c4ccccc4c(=O)[nH]3)CC(=O)O

Canonical_SMILES OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1c2cccc1

InChI 1/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)/f/h18,20H

InChI_3D 1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,13,16,14,15,19,18,21,22,20/E:(20,21)/F:1,2,3,4,5,6,7,8,17,9,10,11,12,13,16,14,15,19,18,22,21,20/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10;;s11s16;s12s13s14;s14s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s19;s22;/rC:-6.1155,-2.5317,0;;-6.1172,-1.5142,0;-.8777,.4983,0;-5.24,-3.0345,0;.0036,-1.0051,0;-5.2387,-1.0093,0;-1.741,-.0093,0;-4.367,-2.5302,0;-.8634,-1.5098,0;-3.4873,-3.0381,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8562,-2.5284,0;-3.4844,-5.0381,0;-3.4859,-4.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;.0114,-3.0257,0;-4.3497,-5.5393,0;-2.6177,-5.5369,0;-6.548,-2.7826,0;.4317,.2523,0;-6.5502,-1.2641,0;-.8815,.9983,0;-5.2394,-3.5345,0;.4375,-1.2535,0;-5.2377,-.5093,0;-2.1757,.2377,0;-2.9859,-4.0374,0;-3.9859,-4.0388,0;-1.7345,-3.5343,0;-2.617,-6.0369,0;

Duplicates DB01765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.sdf

Formula	C₁₇H₁₂N₂O₃
MW	292.29
InChIKey	INSBKYCYLCEBOD-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.5611
PSA	74.57
MR	84.5745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.29719
PM7_Total_Energy_ev	-3508.15528
PM7_Electronic_Energy_ev	-24685.33977
PM7_Dipole_Debye	2.7584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	292.19
PM7_COSMO_Volue_cubic_ang	327.35
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	2.9669731827111985
OPENEYE_Name	2-(5-oxo-6~{H}-indolo[1,2-a]quinazolin-7-yl)acetic acid
SMILES	c1ccc2c(c1)c(c3n2c4ccccc4c(=O)[nH]3)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1c2cccc1
InChI	1/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)/f/h18,20H
InChI_3D	1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,13,16,14,15,19,18,21,22,20/E:(20,21)/F:1,2,3,4,5,6,7,8,17,9,10,11,12,13,16,14,15,19,18,22,21,20/rA:34nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10;;s11s16;s12s13s14;s14s15;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s19;s22;/rC:-6.1155,-2.5317,0;;-6.1172,-1.5142,0;-.8777,.4983,0;-5.24,-3.0345,0;.0036,-1.0051,0;-5.2387,-1.0093,0;-1.741,-.0093,0;-4.367,-2.5302,0;-.8634,-1.5098,0;-3.4873,-3.0381,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8562,-2.5284,0;-3.4844,-5.0381,0;-3.4859,-4.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;.0114,-3.0257,0;-4.3497,-5.5393,0;-2.6177,-5.5369,0;-6.548,-2.7826,0;.4317,.2523,0;-6.5502,-1.2641,0;-.8815,.9983,0;-5.2394,-3.5345,0;.4375,-1.2535,0;-5.2377,-.5093,0;-2.1757,.2377,0;-2.9859,-4.0374,0;-3.9859,-4.0388,0;-1.7345,-3.5343,0;-2.617,-6.0369,0;
Duplicates	DB01765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01765.sdf