CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07979 (7493)

Formula C₉H₉NO₄

MW 195.17

InChIKey VFINRVRRNHRWEQ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 0.8444

PSA 101.61

MR 50.4305

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.84113

PM7_Total_Energy_ev -2593.65875

PM7_Electronic_Energy_ev -13510.2845

PM7_Dipole_Debye 3.67605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 215.25

PM7_COSMO_Volue_cubic_ang 222.01

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.6017642988929888

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-2-imino-propanoic acid

SMILES c1cc(c(cc1CC(=N)C(=O)O)O)O

Canonical_SMILES OC(=O)C(=N)Cc1ccc(c(c1)O)O

InChI 1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+

AuxInfo 1/1/N:1,2,9,3,4,7,5,6,8,10,12,13,11,14/E:(13,14)/F:1,2,9,3,4,7,5,6,8,10,12,13,14,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;w7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;-2.1673,1.7489,0;-.433,3.2604,0;3.4612,-2.5063,0;

Duplicates DB07979

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	VFINRVRRNHRWEQ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	0.8444
PSA	101.61
MR	50.4305
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.84113
PM7_Total_Energy_ev	-2593.65875
PM7_Electronic_Energy_ev	-13510.2845
PM7_Dipole_Debye	3.67605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	215.25
PM7_COSMO_Volue_cubic_ang	222.01
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.6017642988929888
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-2-imino-propanoic acid
SMILES	c1cc(c(cc1CC(=N)C(=O)O)O)O
Canonical_SMILES	OC(=O)C(=N)Cc1ccc(c(c1)O)O
InChI	1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+
AuxInfo	1/1/N:1,2,9,3,4,7,5,6,8,10,12,13,11,14/E:(13,14)/F:1,2,9,3,4,7,5,6,8,10,12,13,14,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;w7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s10;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;1.7328,-.0038,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;-2.1673,1.7489,0;-.433,3.2604,0;3.4612,-2.5063,0;
Duplicates	DB07979
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07979.sdf