CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01634_p0_t0 (1872)

Formula C₁₄H₁₆N₄O₄

MW 304.3

InChIKey AZUQIXJQZOMXAS-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.91

logP 1.489

PSA 137.57

MR 77.9894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.61162

PM7_Total_Energy_ev -3859.62427

PM7_Electronic_Energy_ev -26791.40118

PM7_Dipole_Debye 4.19413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 315.4

PM7_COSMO_Volue_cubic_ang 352.53

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.0619582962208933

OPENEYE_Name (2~{S})-2-amino-3-[(1~{R})-4-hydroxy-6-oxo-3-[2-(2-pyridyl)hydrazino]cyclohexa-2,4-dien-1-yl]propanoic acid

SMILES c1ccnc(c1)NNC2=CC(C(=O)C=C2O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)N

InChI 1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/f/h18,21H

InChI_3D 1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,20,22/E:(21,22)/F:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,22,20/rA:38cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6s8;s6;;s7s10;s12;s11s13;d4s5;s14;s5;s8s17;d10;d11;s9;s11;s1;s2;s3;s4;s6;s7;s12;s13;s13;s14;s16;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,5.0003,0;3.4729,2.9899,0;2.6054,3.4976,0;2.6054,4.5028,0;4.3404,4.5028,0;5.6369,-.0212,0;4.3404,3.4976,0;4.9454,1.8555,0;5.2912,.9171,0;0,2.0104,0;6.2295,1.2629,0;1.735,2.0001,0;1.7379,3.0001,0;5.2057,5.004,0;6.6224,-.191,0;1.7401,5.004,0;4.9971,-.7898,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4729,5.5003,0;3.4729,2.4899,0;4.8327,3.5854,0;4.4763,1.6826,0;5.4146,2.0283,0;4.822,.7443,0;6.6138,.943,0;6.3144,1.7556,0;2.1673,1.7489,0;1.3057,3.2514,0;1.7409,5.504,0;5.17,-1.2589,0;

Duplicates DB01634_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.sdf

Formula	C₁₄H₁₆N₄O₄
MW	304.3
InChIKey	AZUQIXJQZOMXAS-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.91
logP	1.489
PSA	137.57
MR	77.9894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.61162
PM7_Total_Energy_ev	-3859.62427
PM7_Electronic_Energy_ev	-26791.40118
PM7_Dipole_Debye	4.19413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	315.4
PM7_COSMO_Volue_cubic_ang	352.53
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.0619582962208933
OPENEYE_Name	(2~{S})-2-amino-3-[(1~{R})-4-hydroxy-6-oxo-3-[2-(2-pyridyl)hydrazino]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILES	c1ccnc(c1)NNC2=CC(C(=O)C=C2O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)N
InChI	1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/f/h18,21H
InChI_3D	1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,20,22/E:(21,22)/F:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,22,20/rA:38cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6s8;s6;;s7s10;s12;s11s13;d4s5;s14;s5;s8s17;d10;d11;s9;s11;s1;s2;s3;s4;s6;s7;s12;s13;s13;s14;s16;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,5.0003,0;3.4729,2.9899,0;2.6054,3.4976,0;2.6054,4.5028,0;4.3404,4.5028,0;5.6369,-.0212,0;4.3404,3.4976,0;4.9454,1.8555,0;5.2912,.9171,0;0,2.0104,0;6.2295,1.2629,0;1.735,2.0001,0;1.7379,3.0001,0;5.2057,5.004,0;6.6224,-.191,0;1.7401,5.004,0;4.9971,-.7898,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4729,5.5003,0;3.4729,2.4899,0;4.8327,3.5854,0;4.4763,1.6826,0;5.4146,2.0283,0;4.822,.7443,0;6.6138,.943,0;6.3144,1.7556,0;2.1673,1.7489,0;1.3057,3.2514,0;1.7409,5.504,0;5.17,-1.2589,0;
Duplicates	DB01634_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t0.sdf