CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180225_s0 (96120)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey NTSNDVXMQVLQPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.3084

PSA 40.46

MR 48.3176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.27416

PM7_Total_Energy_ev -2062.00025

PM7_Electronic_Energy_ev -12829.60675

PM7_Dipole_Debye 0.76898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev 2.424

PM7_COSMO_Area_square_ang 206.67

PM7_COSMO_Volue_cubic_ang 229.56

PM7_Electron_Affinity_ev -2.424

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 12.776

PM7_Global_Hardness_ev 6.388

PM7_Global_Softness_ev 0.15654351909830932

PM7_Chemical_Potential_ev -3.964

PM7_Electronigativity_ev 3.964

PM7_Back_Donation_Energy_ev -1.597

PM7_Electrophilicity_ev 1.2299073262366937

OPENEYE_Name (1~{R},3~{R},4~{S})-1-cyclopropyl-4-methyl-cyclohexane-1,3-diol

SMILES C1CC1C2(CCC(C(C2)O)C)O

Canonical_SMILES C[C@H]1CC[C@](C[C@H]1O)(O)C1CC1

InChI 1/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3

InChI_3D 1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3/t7-,9+,10+/m0/s1

AuxInfo 1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1s2;s3;s5s7;s4s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s12;/rC:-.4856,4.118,0;-1.4707,4.29,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;;.8675,.4975,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.1275,3.3488,0;-.3155,4.5882,0;-.052,3.869,0;-1.963,4.2028,0;-1.4713,4.79,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.5602,3.0982,0;-.321,-.3833,0;1.0376,.0273,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;2.9122,.4164,0;1.6197,3.261,0;

Duplicates ChEBI180225_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	NTSNDVXMQVLQPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.3084
PSA	40.46
MR	48.3176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.27416
PM7_Total_Energy_ev	-2062.00025
PM7_Electronic_Energy_ev	-12829.60675
PM7_Dipole_Debye	0.76898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	2.424
PM7_COSMO_Area_square_ang	206.67
PM7_COSMO_Volue_cubic_ang	229.56
PM7_Electron_Affinity_ev	-2.424
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	12.776
PM7_Global_Hardness_ev	6.388
PM7_Global_Softness_ev	0.15654351909830932
PM7_Chemical_Potential_ev	-3.964
PM7_Electronigativity_ev	3.964
PM7_Back_Donation_Energy_ev	-1.597
PM7_Electrophilicity_ev	1.2299073262366937
OPENEYE_Name	(1~{R},3~{R},4~{S})-1-cyclopropyl-4-methyl-cyclohexane-1,3-diol
SMILES	C1CC1C2(CCC(C(C2)O)C)O
Canonical_SMILES	C[C@H]1CC[C@](C[C@H]1O)(O)C1CC1
InChI	1/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3
InChI_3D	1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3/t7-,9+,10+/m0/s1
AuxInfo	1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1s2;s3;s5s7;s4s5s6;s7;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s12;/rC:-.4856,4.118,0;-1.4707,4.29,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;;.8675,.4975,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.1275,3.3488,0;-.3155,4.5882,0;-.052,3.869,0;-1.963,4.2028,0;-1.4713,4.79,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.5602,3.0982,0;-.321,-.3833,0;1.0376,.0273,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;2.9122,.4164,0;1.6197,3.261,0;
Duplicates	ChEBI180225_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180225_s0.sdf