CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25459 (7492)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey XPHVDOXZJRTIMV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

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 1.16

logP 2.0634

PSA 37.3

MR 46.9938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62192

PM7_Total_Energy_ev -2007.37661

PM7_Electronic_Energy_ev -11647.4528

PM7_Dipole_Debye 2.62171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.97

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 196.99

PM7_COSMO_Volue_cubic_ang 213.37

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.97

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.632384143849612

OPENEYE_Name (1~{S},5~{R})-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

SMILES C1=C(C2CC(C1)C2(C)C)C(=O)O

Canonical_SMILES OC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C

InChI 1/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/t6-,8-/m1/s1

AuxInfo 1/1/N:9,10,4,1,5,7,2,6,3,8,11,12/E:(1,2)(11,12)/F:9,10,4,1,5,7,2,6,3,8,12,11/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;s1;;s2s5;s4s5;s6s7;s8;s8;d3;s3;s1;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;-.5015,-.8686,0;.3735,-2.3841,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-.1265,-3.2502,0;1.3735,-2.3842,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;1.6235,-2.8172,0;

Duplicates ChEBI25459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	XPHVDOXZJRTIMV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
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	1.16
logP	2.0634
PSA	37.3
MR	46.9938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62192
PM7_Total_Energy_ev	-2007.37661
PM7_Electronic_Energy_ev	-11647.4528
PM7_Dipole_Debye	2.62171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.97
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	196.99
PM7_COSMO_Volue_cubic_ang	213.37
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.97
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.632384143849612
OPENEYE_Name	(1~{S},5~{R})-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid
SMILES	C1=C(C2CC(C1)C2(C)C)C(=O)O
Canonical_SMILES	OC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C
InChI	1/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/t6-,8-/m1/s1
AuxInfo	1/1/N:9,10,4,1,5,7,2,6,3,8,11,12/E:(1,2)(11,12)/F:9,10,4,1,5,7,2,6,3,8,12,11/E:(1,2)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;s1;;s2s5;s4s5;s6s7;s8;s8;d3;s3;s1;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;-.5015,-.8686,0;.3735,-2.3841,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-.1265,-3.2502,0;1.3735,-2.3842,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;1.6235,-2.8172,0;
Duplicates	ChEBI25459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25459.sdf