CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08709 (8332)

Formula C₂₁H₁₅NO₂

MW 313.36

InChIKey OLUDUXWVPIEHDA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 5.2001

PSA 53.09

MR 96.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.38736

PM7_Total_Energy_ev -3558.18174

PM7_Electronic_Energy_ev -26775.29365

PM7_Dipole_Debye 0.5884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 325.2

PM7_COSMO_Volue_cubic_ang 367.91

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 2.9809615181866103

OPENEYE_Name 2,3-diphenyl-1~{H}-indole-7-carboxylic acid

SMILES c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O)O

Canonical_SMILES OC(=O)c1cccc2c1[nH]c(c2c1ccccc1)c1ccccc1

InChI 1/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)/f/h23H

InChI_3D 1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,14,18,17,20,19,21,22,23,24/E:(3,4)(5,6)(8,9)(10,11)(23,24)/F:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,14,18,17,20,19,21,22,24,23/E:(3,4)(5,6)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;s14s15;d13;d14s18;s16d17;s18;s19s20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s24;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7988,-.3651,0;5.7986,1.3699,0;;.868,-.4978,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;2.6938,1.3169,0;1.734,3.0138,0;.002,3.0138,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4327,-.2506,0;.8677,-.9978,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;2.8483,1.7924,0;.002,3.5138,0;

Duplicates DB08709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.sdf

Formula	C₂₁H₁₅NO₂
MW	313.36
InChIKey	OLUDUXWVPIEHDA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	5.2001
PSA	53.09
MR	96.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.38736
PM7_Total_Energy_ev	-3558.18174
PM7_Electronic_Energy_ev	-26775.29365
PM7_Dipole_Debye	0.5884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	325.2
PM7_COSMO_Volue_cubic_ang	367.91
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	2.9809615181866103
OPENEYE_Name	2,3-diphenyl-1~{H}-indole-7-carboxylic acid
SMILES	c1ccc(cc1)c2c3cccc(c3[nH]c2c4ccccc4)C(=O)O
Canonical_SMILES	OC(=O)c1cccc2c1[nH]c(c2c1ccccc1)c1ccccc1
InChI	1/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)/f/h23H
InChI_3D	1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,14,18,17,20,19,21,22,23,24/E:(3,4)(5,6)(8,9)(10,11)(23,24)/F:1,2,3,4,5,6,7,9,10,11,12,8,13,15,16,14,18,17,20,19,21,22,24,23/E:(3,4)(5,6)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;s14s15;d13;d14s18;s16d17;s18;s19s20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s24;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7988,-.3651,0;5.7986,1.3699,0;;.868,-.4978,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;2.6938,1.3169,0;1.734,3.0138,0;.002,3.0138,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4327,-.2506,0;.8677,-.9978,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;2.8483,1.7924,0;.002,3.5138,0;
Duplicates	DB08709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08709.sdf