CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12783_s0_p0 (10565)

Formula C₁₀H₁₅N₃O₅

MW 257.25

InChIKey BNQDCRGUHNALGH-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.84

logP -0.2741

PSA 148.07

MR 61.5706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.43481

PM7_Total_Energy_ev -3465.09337

PM7_Electronic_Energy_ev -21100.94636

PM7_Dipole_Debye 0.97107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 274.37

PM7_COSMO_Volue_cubic_ang 290.03

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.4195324100513993

OPENEYE_Name (2~{S})-2-amino-3-hydroxy-~{N}'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide

SMILES c1cc(c(c(c1CNNC(=O)C(CO)N)O)O)O

Canonical_SMILES OC[C@@H](C(=O)NNCc1ccc(c(c1O)O)O)N

InChI 1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/f/h13H

InChI_3D 1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/t6-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,10,4,5,6,7,11,13,12,18,15,16,17,14/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;;s7s9;s10;s7;s8s12;d7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;3.459,-4.0063,0;3.4605,-3.0063,0;4.4605,-3.0077,0;2.5966,-1.505,0;2.5981,-.505,0;4.3287,-1.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.4576,-5.0063,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;3.959,-4.007,0;2.959,-4.0055,0;2.9605,-3.0055,0;4.7111,-2.5751,0;4.7099,-3.4411,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;3.8902,-5.2569,0;

Duplicates DB12783_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.sdf

Formula	C₁₀H₁₅N₃O₅
MW	257.25
InChIKey	BNQDCRGUHNALGH-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.84
logP	-0.2741
PSA	148.07
MR	61.5706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.43481
PM7_Total_Energy_ev	-3465.09337
PM7_Electronic_Energy_ev	-21100.94636
PM7_Dipole_Debye	0.97107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	274.37
PM7_COSMO_Volue_cubic_ang	290.03
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.4195324100513993
OPENEYE_Name	(2~{S})-2-amino-3-hydroxy-~{N}'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
SMILES	c1cc(c(c(c1CNNC(=O)C(CO)N)O)O)O
Canonical_SMILES	OC[C@@H](C(=O)NNCc1ccc(c(c1O)O)O)N
InChI	1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/f/h13H
InChI_3D	1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,10,4,5,6,7,11,13,12,18,15,16,17,14/F:m/rA:33cCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;;s7s9;s10;s7;s8s12;d7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s11;s11;s12;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;1.7328,-.0038,0;3.459,-4.0063,0;3.4605,-3.0063,0;4.4605,-3.0077,0;2.5966,-1.505,0;2.5981,-.505,0;4.3287,-1.5075,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.4576,-5.0063,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;3.959,-4.007,0;2.959,-4.0055,0;2.9605,-3.0055,0;4.7111,-2.5751,0;4.7099,-3.4411,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;3.8902,-5.2569,0;
Duplicates	DB12783_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12783_s0_p0.sdf