CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100208_s0_p7 (230)

Formula C₈H₁₂NO₄

MW 186.19

InChIKey PXEVNXZXYGZPTF-URKPDXMENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -0.9617

PSA 102.24

MR 46.0027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.13589

PM7_Total_Energy_ev -2513.55027

PM7_Electronic_Energy_ev -13919.79234

PM7_Dipole_Debye 6.59394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.747

PM7_LUMO_Energy_ev 4.475

PM7_COSMO_Area_square_ang 201.21

PM7_COSMO_Volue_cubic_ang 217.56

PM7_Electron_Affinity_ev -4.475

PM7_Ionization_Energy_ev 5.747

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -0.636

PM7_Electronigativity_ev 0.636

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 0.03957112111132851

OPENEYE_Name (1~{S},2~{S},3~{S})-2-[(1~{S})-1-azaniumyl-1-carboxylato-ethyl]-3-methyl-cyclopropanecarboxylate

SMILES C(=O)(C1C(C1C(C(=O)[O-])(C)[NH3+])C)[O-]

Canonical_SMILES OC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)([NH3+])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)/p-1/fC8H12NO4/h9H/q-1

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)/p+1/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:m/E:m/rA:25cCCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-1.4835,1.2263,0;-.841,1.9926,0;-.1985,2.7589,0;-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;-1.1004,.9051,0;-1.8048,.8432,0;-1.8666,1.5476,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0;

Duplicates CHEMBL100208_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.sdf

Formula	C₈H₁₂NO₄
MW	186.19
InChIKey	PXEVNXZXYGZPTF-URKPDXMENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-0.9617
PSA	102.24
MR	46.0027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.13589
PM7_Total_Energy_ev	-2513.55027
PM7_Electronic_Energy_ev	-13919.79234
PM7_Dipole_Debye	6.59394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.747
PM7_LUMO_Energy_ev	4.475
PM7_COSMO_Area_square_ang	201.21
PM7_COSMO_Volue_cubic_ang	217.56
PM7_Electron_Affinity_ev	-4.475
PM7_Ionization_Energy_ev	5.747
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-0.636
PM7_Electronigativity_ev	0.636
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	0.03957112111132851
OPENEYE_Name	(1~{S},2~{S},3~{S})-2-[(1~{S})-1-azaniumyl-1-carboxylato-ethyl]-3-methyl-cyclopropanecarboxylate
SMILES	C(=O)(C1C(C1C(C(=O)[O-])(C)[NH3+])C)[O-]
Canonical_SMILES	OC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)([NH3+])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)/p-1/fC8H12NO4/h9H/q-1
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)/p+1/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:m/E:m/rA:25cCCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-1.4835,1.2263,0;-.841,1.9926,0;-.1985,2.7589,0;-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;-1.1004,.9051,0;-1.8048,.8432,0;-1.8666,1.5476,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0;
Duplicates	CHEMBL100208_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p7.sdf