CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04228_p0 (4540)

Formula C₈H₉NO₄

MW 183.16

InChIKey HOOWCUZPEFNHDT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

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 -3.98

logP 0.8825

PSA 103.78

MR 44.7402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.51555

PM7_Total_Energy_ev -2471.7317

PM7_Electronic_Energy_ev -12631.96965

PM7_Dipole_Debye 2.38733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 201.58

PM7_COSMO_Volue_cubic_ang 206.99

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.907388137472284

OPENEYE_Name (2~{S})-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

SMILES c1c(cc(cc1O)O)C(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](c1cc(O)cc(c1)O)N

InChI 1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,11,12,10,13/E:(1,2)(5,6)(10,11)(12,13)/F:1,2,3,4,5,6,8,7,9,11,12,13,10/E:(1,2)(5,6)(10,11)/rA:22cCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s8;d7;s5;s6;s7;s1;s2;s3;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.2471,-.881,0;-2.3818,-.3797,0;-2.883,.4856,0;-3.2456,-1.881,0;1.7328,-.0038,0;0,3.0104,0;-4.1138,-.3822,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.6337,.919,0;-3.383,.4849,0;2.1662,.2456,0;-.433,3.2604,0;-4.5465,-.6328,0;

Duplicates DB04228_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	HOOWCUZPEFNHDT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
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	-3.98
logP	0.8825
PSA	103.78
MR	44.7402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.51555
PM7_Total_Energy_ev	-2471.7317
PM7_Electronic_Energy_ev	-12631.96965
PM7_Dipole_Debye	2.38733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	201.58
PM7_COSMO_Volue_cubic_ang	206.99
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.907388137472284
OPENEYE_Name	(2~{S})-2-amino-2-(3,5-dihydroxyphenyl)acetic acid
SMILES	c1c(cc(cc1O)O)C(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](c1cc(O)cc(c1)O)N
InChI	1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,11,12,10,13/E:(1,2)(5,6)(10,11)(12,13)/F:1,2,3,4,5,6,8,7,9,11,12,13,10/E:(1,2)(5,6)(10,11)/rA:22cCCCCCCCCNOOOOHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s8;d7;s5;s6;s7;s1;s2;s3;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.2471,-.881,0;-2.3818,-.3797,0;-2.883,.4856,0;-3.2456,-1.881,0;1.7328,-.0038,0;0,3.0104,0;-4.1138,-.3822,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.6337,.919,0;-3.383,.4849,0;2.1662,.2456,0;-.433,3.2604,0;-4.5465,-.6328,0;
Duplicates	DB04228_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04228_p0.sdf