CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194029_s0 (107362)

Formula C₅H₈O₃

MW 116.12

InChIKey XAFLWKZCTIXPPU-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.2484

PSA 49.83

MR 26.9298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.06363

PM7_Total_Energy_ev -1607.40127

PM7_Electronic_Energy_ev -6761.28687

PM7_Dipole_Debye 3.57372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.757

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 147.67

PM7_COSMO_Volue_cubic_ang 141.53

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 10.757

PM7_Energy_Gap_ev 11.206

PM7_Global_Hardness_ev 5.603

PM7_Global_Softness_ev 0.17847581652686062

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.40075

PM7_Electrophilicity_ev 2.370490451543816

OPENEYE_Name (2~{S})-3,3-dimethyloxirane-2-carboxylic acid

SMILES C(=O)(C1C(O1)(C)C)O

Canonical_SMILES OC(=O)[C@H]1OC1(C)C

InChI 1/C5H8O3/c1-5(2)3(8-5)4(6)7/h3H,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O3/c1-5(2)3(8-5)4(6)7/h3H,1-2H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:4,5,2,1,3,6,8,7/E:(1,2)(6,7)/F:4,5,2,1,3,8,6,7/E:(1,2)/rA:16cCCCCCOOOHHHHHHHH/rB:s1;s2;s3;s3;d1;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s8;/rC:-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.1143,1.326,0;.5,.8682,0;-1.7055,-.302,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.1755,-.1313,0;

Duplicates ChEBI194029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	XAFLWKZCTIXPPU-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.2484
PSA	49.83
MR	26.9298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.06363
PM7_Total_Energy_ev	-1607.40127
PM7_Electronic_Energy_ev	-6761.28687
PM7_Dipole_Debye	3.57372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.757
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	147.67
PM7_COSMO_Volue_cubic_ang	141.53
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	10.757
PM7_Energy_Gap_ev	11.206
PM7_Global_Hardness_ev	5.603
PM7_Global_Softness_ev	0.17847581652686062
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.40075
PM7_Electrophilicity_ev	2.370490451543816
OPENEYE_Name	(2~{S})-3,3-dimethyloxirane-2-carboxylic acid
SMILES	C(=O)(C1C(O1)(C)C)O
Canonical_SMILES	OC(=O)[C@H]1OC1(C)C
InChI	1/C5H8O3/c1-5(2)3(8-5)4(6)7/h3H,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O3/c1-5(2)3(8-5)4(6)7/h3H,1-2H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:4,5,2,1,3,6,8,7/E:(1,2)(6,7)/F:4,5,2,1,3,8,6,7/E:(1,2)/rA:16cCCCCCOOOHHHHHHHH/rB:s1;s2;s3;s3;d1;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s8;/rC:-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.1143,1.326,0;.5,.8682,0;-1.7055,-.302,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.1755,-.1313,0;
Duplicates	ChEBI194029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194029_s0.sdf