CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100208_s0_p0 (229)

Formula C₈H₁₃NO₄

MW 187.2

InChIKey PXEVNXZXYGZPTF-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.04

logP 0.4554

PSA 100.62

MR 44.745

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.53735

PM7_Total_Energy_ev -2525.67653

PM7_Electronic_Energy_ev -14076.65818

PM7_Dipole_Debye 1.87122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 209.47

PM7_COSMO_Volue_cubic_ang 228.4

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 2.2868534104982374

OPENEYE_Name (1~{S},2~{S},3~{S})-2-[(1~{S})-1-amino-1-carboxy-ethyl]-3-methyl-cyclopropanecarboxylic acid

SMILES C(=O)(C1C(C1C(C(=O)O)(C)N)C)O

Canonical_SMILES OC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)(N)C)C

InChI 1/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/t3-,4+,5+,8+/m1/s1

AuxInfo 1/1/N:6,7,4,3,5,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:6,7,4,3,5,1,2,8,9,12,10,13,11/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-.1985,2.7589,0;-.841,1.9926,0;-1.4835,1.2263,0;-1.1129,-1.3272,0;-1.434,3.62,0;.593,-1.6274,0;-2.5468,2.2927,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0;-1.3123,.7565,0;-1.9759,1.313,0;.5063,-2.1198,0;-2.93,2.614,0;

Duplicates CHEMBL100208_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.sdf

Formula	C₈H₁₃NO₄
MW	187.2
InChIKey	PXEVNXZXYGZPTF-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.04
logP	0.4554
PSA	100.62
MR	44.745
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.53735
PM7_Total_Energy_ev	-2525.67653
PM7_Electronic_Energy_ev	-14076.65818
PM7_Dipole_Debye	1.87122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	209.47
PM7_COSMO_Volue_cubic_ang	228.4
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	2.2868534104982374
OPENEYE_Name	(1~{S},2~{S},3~{S})-2-[(1~{S})-1-amino-1-carboxy-ethyl]-3-methyl-cyclopropanecarboxylic acid
SMILES	C(=O)(C1C(C1C(C(=O)O)(C)N)C)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)(N)C)C
InChI	1/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/t3-,4+,5+,8+/m1/s1
AuxInfo	1/1/N:6,7,4,3,5,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:6,7,4,3,5,1,2,8,9,12,10,13,11/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-.1985,2.7589,0;-.841,1.9926,0;-1.4835,1.2263,0;-1.1129,-1.3272,0;-1.434,3.62,0;.593,-1.6274,0;-2.5468,2.2927,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0;-1.3123,.7565,0;-1.9759,1.313,0;.5063,-2.1198,0;-2.93,2.614,0;
Duplicates	CHEMBL100208_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.sdf