CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3680_s0 (1434)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey XLOPRKKSAJMMEW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.3094

PSA 37.3

MR 49.1078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.00492

PM7_Total_Energy_ev -2034.99286

PM7_Electronic_Energy_ev -11695.39664

PM7_Dipole_Debye 2.76581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 216.81

PM7_COSMO_Volue_cubic_ang 235.05

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 1.8210567571526217

OPENEYE_Name (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid

SMILES C(=C(C)C)C1C(C1(C)C)C(=O)O

Canonical_SMILES CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C

InChI 1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,4,5,3,6,11,12/E:(1,2)(3,4)(11,12)/F:7,8,9,10,1,2,4,5,3,6,12,11/E:(1,2)(3,4)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;s4s5;s2;s2;s6;s6;d3;s3;s1;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;-.2663,1.5107,0;1.841,1.9926,0;.537,-2.366,0;2.2428,-2.0659,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;

Duplicates ChEBI3680_s0;ChEBI39100;ChEBI39102;ChEBI39104;ChEBI39105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	XLOPRKKSAJMMEW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.3094
PSA	37.3
MR	49.1078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.00492
PM7_Total_Energy_ev	-2034.99286
PM7_Electronic_Energy_ev	-11695.39664
PM7_Dipole_Debye	2.76581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	216.81
PM7_COSMO_Volue_cubic_ang	235.05
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	1.8210567571526217
OPENEYE_Name	(1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid
SMILES	C(=C(C)C)C1C(C1(C)C)C(=O)O
Canonical_SMILES	CC(=C[C@H]1[C@@H](C1(C)C)C(=O)O)C
InChI	1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,4,5,3,6,11,12/E:(1,2)(3,4)(11,12)/F:7,8,9,10,1,2,4,5,3,6,12,11/E:(1,2)(3,4)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;s4s5;s2;s2;s6;s6;d3;s3;s1;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;1.3033,-1.7235,0;;1,0,0;.5,.8682,0;-1.2862,-2.3121,0;-1.8791,-.6847,0;-.2663,1.5107,0;1.841,1.9926,0;.537,-2.366,0;2.2428,-2.0659,0;.2098,-1.3061,0;-.47,.1707,0;1.47,.1707,0;-.7937,-2.3987,0;-1.3728,-2.8045,0;-1.7786,-2.2255,0;-2.2004,-1.0679,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;1.5197,2.3757,0;2.1622,1.6095,0;2.2241,2.3138,0;2.3295,-2.5583,0;
Duplicates	ChEBI3680_s0;ChEBI39100;ChEBI39102;ChEBI39104;ChEBI39105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3680_s0.sdf