CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191847 (105590)

Formula C₁₄H₁₃N₃O₃

MW 271.28

InChIKey GGUOSFAJMKBDFW-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 3.0369

PSA 118.44

MR 76.4243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.70215

PM7_Total_Energy_ev -3340.40653

PM7_Electronic_Energy_ev -21049.71565

PM7_Dipole_Debye 6.96288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 291.15

PM7_COSMO_Volue_cubic_ang 307.38

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.6415309745347697

OPENEYE_Name 2-amino-4-[(4-aminobenzoyl)amino]benzoic acid

SMILES c1cc(ccc1C(=O)Nc2ccc(c(c2)N)C(=O)O)N

Canonical_SMILES Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C(=O)O

InChI 1/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,10,11,9,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(19,20)/F:1,2,4,5,6,3,7,8,10,11,9,12,13,14,15,16,17,18,20,19/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;s10;s12;s11s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7357,-4.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,-3.0013,0;.0038,-3.0039,0;;-.8659,-4.5052,0;0,2.0104,0;-.866,-2.5,0;.0082,-4.009,0;0,-1,0;-.8703,-5.5051,0;0,3.0104,0;.8735,-4.5103,0;-.866,-1.5,0;.866,-1.5,0;-.0065,-6.009,0;-1.7385,-6.0013,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,-4.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-2.7506,0;.4364,-2.7532,0;-.433,3.2604,0;.433,3.2604,0;.8728,-5.0103,0;1.3069,-4.2609,0;-1.299,-1.25,0;-1.7407,-6.5013,0;

Duplicates ChEBI191847

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.sdf

Formula	C₁₄H₁₃N₃O₃
MW	271.28
InChIKey	GGUOSFAJMKBDFW-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	3.0369
PSA	118.44
MR	76.4243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.70215
PM7_Total_Energy_ev	-3340.40653
PM7_Electronic_Energy_ev	-21049.71565
PM7_Dipole_Debye	6.96288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	291.15
PM7_COSMO_Volue_cubic_ang	307.38
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.6415309745347697
OPENEYE_Name	2-amino-4-[(4-aminobenzoyl)amino]benzoic acid
SMILES	c1cc(ccc1C(=O)Nc2ccc(c(c2)N)C(=O)O)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C(=O)O
InChI	1/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,10,11,9,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(19,20)/F:1,2,4,5,6,3,7,8,10,11,9,12,13,14,15,16,17,18,20,19/E:(1,2)(3,4)/rA:33nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;s9;s10;s12;s11s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7357,-4.0013,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,-3.0013,0;.0038,-3.0039,0;;-.8659,-4.5052,0;0,2.0104,0;-.866,-2.5,0;.0082,-4.009,0;0,-1,0;-.8703,-5.5051,0;0,3.0104,0;.8735,-4.5103,0;-.866,-1.5,0;.866,-1.5,0;-.0065,-6.009,0;-1.7385,-6.0013,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1694,-4.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-2.7506,0;.4364,-2.7532,0;-.433,3.2604,0;.433,3.2604,0;.8728,-5.0103,0;1.3069,-4.2609,0;-1.299,-1.25,0;-1.7407,-6.5013,0;
Duplicates	ChEBI191847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191847.sdf