CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13514_s0 (11277)

Formula C₁₅H₁₃NO₃

MW 255.27

InChIKey TVQZAMVBTVNYLA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.9662

PSA 59.42

MR 70.1158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.25342

PM7_Total_Energy_ev -3089.90332

PM7_Electronic_Energy_ev -19939.12004

PM7_Dipole_Debye 3.31214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 271.97

PM7_COSMO_Volue_cubic_ang 296.32

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.5720302440441603

OPENEYE_Name (2~{S})-2-(5~{H}-chromeno[2,3-b]pyridin-7-yl)propanoic acid

SMILES c1cc2c(nc1)Oc3ccc(cc3C2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc2c(c1)Cc1c(O2)nccc1)C

InChI 1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/t9-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,6,5,13,15,9,7,8,10,11,12,16,17,19,18/E:(17,18)/F:14,1,2,3,4,6,5,13,15,9,7,8,10,11,12,16,19,17,18/rA:32cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d5;s4d8;d7;;s7s8;;s9s12s14;d6s11;d12;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s19;/rC:;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;4.3415,.5094,0;0,-1.0057,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;6.9481,1.0016,0;2.6012,.5067,0;5.5824,1.3686,0;6.0818,.5022,0;.8679,-1.5033,0;7.8138,.501,0;2.6038,-1.5046,0;6.9488,2.0016,0;-.4337,.2487,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;4.3406,1.0094,0;-.4326,-1.2564,0;2.2783,.8885,0;2.922,.8902,0;6.0155,1.6183,0;5.3327,1.8018,0;5.1492,1.1189,0;6.3315,.069,0;7.382,2.2513,0;

Duplicates DB13514_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.sdf

Formula	C₁₅H₁₃NO₃
MW	255.27
InChIKey	TVQZAMVBTVNYLA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.9662
PSA	59.42
MR	70.1158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.25342
PM7_Total_Energy_ev	-3089.90332
PM7_Electronic_Energy_ev	-19939.12004
PM7_Dipole_Debye	3.31214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	271.97
PM7_COSMO_Volue_cubic_ang	296.32
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.5720302440441603
OPENEYE_Name	(2~{S})-2-(5~{H}-chromeno[2,3-b]pyridin-7-yl)propanoic acid
SMILES	c1cc2c(nc1)Oc3ccc(cc3C2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc2c(c1)Cc1c(O2)nccc1)C
InChI	1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)/t9-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,6,5,13,15,9,7,8,10,11,12,16,17,19,18/E:(17,18)/F:14,1,2,3,4,6,5,13,15,9,7,8,10,11,12,16,19,17,18/rA:32cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d5;s4d8;d7;;s7s8;;s9s12s14;d6s11;d12;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s19;/rC:;.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;4.3415,.5094,0;0,-1.0057,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;1.7371,-1.0057,0;6.9481,1.0016,0;2.6012,.5067,0;5.5824,1.3686,0;6.0818,.5022,0;.8679,-1.5033,0;7.8138,.501,0;2.6038,-1.5046,0;6.9488,2.0016,0;-.4337,.2487,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;4.3406,1.0094,0;-.4326,-1.2564,0;2.2783,.8885,0;2.922,.8902,0;6.0155,1.6183,0;5.3327,1.8018,0;5.1492,1.1189,0;6.3315,.069,0;7.382,2.2513,0;
Duplicates	DB13514_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13514_s0.sdf