CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00968_p7 (1138)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey CJCSPKMFHVPWAR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -0.2745

PSA 105.4

MR 55.6499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.39775

PM7_Total_Energy_ev -2770.43636

PM7_Electronic_Energy_ev -16168.0458

PM7_Dipole_Debye 11.54217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 226.55

PM7_COSMO_Volue_cubic_ang 249.08

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.3226489580948018

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methyl-propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])(C)[NH3+])O)O

Canonical_SMILES OC(=O)[C@](Cc1ccc(c(c1)O)O)([NH3+])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/h11H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;s10;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s13;s14;s11;/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;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;1.6642,-1.1197,0;2.5295,-1.6209,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;

Duplicates DB00968_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	CJCSPKMFHVPWAR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-0.2745
PSA	105.4
MR	55.6499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.39775
PM7_Total_Energy_ev	-2770.43636
PM7_Electronic_Energy_ev	-16168.0458
PM7_Dipole_Debye	11.54217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	226.55
PM7_COSMO_Volue_cubic_ang	249.08
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.3226489580948018
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3,4-dihydroxyphenyl)-2-methyl-propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])(C)[NH3+])O)O
Canonical_SMILES	OC(=O)[C@](Cc1ccc(c(c1)O)O)([NH3+])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/h11H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s8s9;s10;d7;s5;s6;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;s13;s14;s11;/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;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;1.6642,-1.1197,0;2.5295,-1.6209,0;-2.1673,1.7489,0;-.433,3.2604,0;1.8462,-1.803,0;
Duplicates	DB00968_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00968_p7.sdf