CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00968_p0 (1137)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey CJCSPKMFHVPWAR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.29

logP 1.1426

PSA 103.78

MR 54.3922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.42105

PM7_Total_Energy_ev -2771.38919

PM7_Electronic_Energy_ev -16237.99991

PM7_Dipole_Debye 3.14754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 227.42

PM7_COSMO_Volue_cubic_ang 251.31

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.4488683541377716

OPENEYE_Name (2~{S})-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)(C)N)O)O

Canonical_SMILES OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C

InChI 1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,11,13,14,12,15/E:(14,15)/F:8,1,2,3,9,4,5,6,7,10,11,13,14,15,12/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;s10;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;1.5968,-1.3696,0;2.3462,-1.8037,0;-2.1673,1.7489,0;-.433,3.2604,0;2.8512,1.6597,0;

Duplicates DB00968_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	CJCSPKMFHVPWAR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.29
logP	1.1426
PSA	103.78
MR	54.3922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.42105
PM7_Total_Energy_ev	-2771.38919
PM7_Electronic_Energy_ev	-16237.99991
PM7_Dipole_Debye	3.14754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	227.42
PM7_COSMO_Volue_cubic_ang	251.31
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.4488683541377716
OPENEYE_Name	(2~{S})-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)(C)N)O)O
Canonical_SMILES	OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C
InChI	1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,11,13,14,12,15/E:(14,15)/F:8,1,2,3,9,4,5,6,7,10,11,13,14,15,12/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;s10;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.0994,.3603,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;2.0968,-1.3703,0;4.0994,.3588,0;-1.735,2.0001,0;0,3.0104,0;2.6006,1.227,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;1.5968,-1.3696,0;2.3462,-1.8037,0;-2.1673,1.7489,0;-.433,3.2604,0;2.8512,1.6597,0;
Duplicates	DB00968_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p0.sdf