CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01634_p0_t1 (1873)

Formula C₁₄H₁₆N₄O₄

MW 304.3

InChIKey VYIWSQQPUFBFRQ-NMHRWYTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP 0.3154

PSA 142.35

MR 81.9253

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.14951

PM7_Total_Energy_ev -3859.41216

PM7_Electronic_Energy_ev -26663.04615

PM7_Dipole_Debye 13.92336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 317.21

PM7_COSMO_Volue_cubic_ang 345.18

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.906961230631323

OPENEYE_Name (2~{S})-2-azaniumyl-3-[2,4-dihydroxy-5-[2-(2-pyridyl)hydrazino]phenyl]propanoate

SMILES c1ccnc(c1)NNc2cc(c(cc2O)O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(NNc2ccccn2)c(cc1O)O)[NH3+]

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/h1-4,6-7,9,17,19-20H,5,15H2,(H,16,18)(H,21,22)/f/h15,18H

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/h1-4,6-7,9,17,19-20H,5,15H2,(H,16,18)(H,21,22)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,6,13,4,5,7,14,8,9,10,11,12,18,15,16,17,21,22,19,20/E:(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4;d5s7;s5d8;d3;;s7;s12s13;d6s11;s8;s11s16;s14;s12;d12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s17;s18;s18;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6054,4.5028,0;4.3404,3.4976,0;-.8675,1.5027,0;3.4729,5.0003,0;2.6054,3.4976,0;4.3404,4.5028,0;3.4729,2.9899,0;.8675,1.5027,0;4.4729,7.0003,0;3.4729,6.0003,0;3.4729,7.0003,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;3.4729,8.0003,0;4.9729,7.8663,0;4.9729,6.1343,0;5.2057,5.004,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1728,4.7534,0;4.7742,3.2489,0;-1.3012,1.7514,0;3.9729,6.0003,0;2.9729,6.0003,0;2.9729,7.0003,0;1.3057,3.2514,0;2.1673,1.7489,0;2.9729,8.0003,0;3.9729,8.0003,0;3.4729,8.5003,0;5.6391,4.7547,0;3.906,1.7399,0;

Duplicates DB01634_p0_t1;DB01634_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.sdf

Formula	C₁₄H₁₆N₄O₄
MW	304.3
InChIKey	VYIWSQQPUFBFRQ-NMHRWYTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	0.3154
PSA	142.35
MR	81.9253
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.14951
PM7_Total_Energy_ev	-3859.41216
PM7_Electronic_Energy_ev	-26663.04615
PM7_Dipole_Debye	13.92336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	317.21
PM7_COSMO_Volue_cubic_ang	345.18
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.906961230631323
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[2,4-dihydroxy-5-[2-(2-pyridyl)hydrazino]phenyl]propanoate
SMILES	c1ccnc(c1)NNc2cc(c(cc2O)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(NNc2ccccn2)c(cc1O)O)[NH3+]
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/h1-4,6-7,9,17,19-20H,5,15H2,(H,16,18)(H,21,22)/f/h15,18H
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/h1-4,6-7,9,17,19-20H,5,15H2,(H,16,18)(H,21,22)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,6,13,4,5,7,14,8,9,10,11,12,18,15,16,17,21,22,19,20/E:(21,22)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4;d5s7;s5d8;d3;;s7;s12s13;d6s11;s8;s11s16;s14;s12;d12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s17;s18;s18;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6054,4.5028,0;4.3404,3.4976,0;-.8675,1.5027,0;3.4729,5.0003,0;2.6054,3.4976,0;4.3404,4.5028,0;3.4729,2.9899,0;.8675,1.5027,0;4.4729,7.0003,0;3.4729,6.0003,0;3.4729,7.0003,0;0,2.0104,0;1.7379,3.0001,0;1.735,2.0001,0;3.4729,8.0003,0;4.9729,7.8663,0;4.9729,6.1343,0;5.2057,5.004,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1728,4.7534,0;4.7742,3.2489,0;-1.3012,1.7514,0;3.9729,6.0003,0;2.9729,6.0003,0;2.9729,7.0003,0;1.3057,3.2514,0;2.1673,1.7489,0;2.9729,8.0003,0;3.9729,8.0003,0;3.4729,8.5003,0;5.6391,4.7547,0;3.906,1.7399,0;
Duplicates	DB01634_p0_t1;DB01634_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p0_t1.sdf