CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02652 (2934)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey IOFPEOPOAMOMBE-MNZMCXTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.1525

PSA 98.66

MR 54.5227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.35039

PM7_Total_Energy_ev -2942.76093

PM7_Electronic_Energy_ev -17472.62206

PM7_Dipole_Debye 3.34832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 237.83

PM7_COSMO_Volue_cubic_ang 259.84

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.458

PM7_Global_Hardness_ev 4.729

PM7_Global_Softness_ev 0.2114611968703743

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.18225

PM7_Electrophilicity_ev 2.3755127934024105

OPENEYE_Name (2~{S})-2-(hydroxycarbamoylamino)-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)NO

Canonical_SMILES ONC(=O)N[C@H](C(=O)O)Cc1ccccc1

InChI 1/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/f/h11-13H

InChI_3D 1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14,16/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,15,13,14,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s8;d7;d8;s7;s12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.433,5.2604,0;-.433,6.7604,0;2,4.8764,0;-1.7321,7.5104,0;

Duplicates DB02652;DB04316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	IOFPEOPOAMOMBE-MNZMCXTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.1525
PSA	98.66
MR	54.5227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.35039
PM7_Total_Energy_ev	-2942.76093
PM7_Electronic_Energy_ev	-17472.62206
PM7_Dipole_Debye	3.34832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	237.83
PM7_COSMO_Volue_cubic_ang	259.84
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.458
PM7_Global_Hardness_ev	4.729
PM7_Global_Softness_ev	0.2114611968703743
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.18225
PM7_Electrophilicity_ev	2.3755127934024105
OPENEYE_Name	(2~{S})-2-(hydroxycarbamoylamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)NO
Canonical_SMILES	ONC(=O)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/f/h11-13H
InChI_3D	1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14,16/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,15,13,14,16/E:(2,3)(4,5)/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s8;d7;d8;s7;s12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.433,5.2604,0;-.433,6.7604,0;2,4.8764,0;-1.7321,7.5104,0;
Duplicates	DB02652;DB04316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02652.sdf