CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189287 (103535)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey INRGAWUQFOBNKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.9452

PSA 29.46

MR 49.8428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.90858

PM7_Total_Energy_ev -2061.75238

PM7_Electronic_Energy_ev -12008.58442

PM7_Dipole_Debye 2.44408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev 1.197

PM7_COSMO_Area_square_ang 224.65

PM7_COSMO_Volue_cubic_ang 235.32

PM7_Electron_Affinity_ev -1.197

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 10.6

PM7_Global_Hardness_ev 5.3

PM7_Global_Softness_ev 0.18867924528301888

PM7_Chemical_Potential_ev -4.103

PM7_Electronigativity_ev 4.103

PM7_Back_Donation_Energy_ev -1.325

PM7_Electrophilicity_ev 1.5881706603773584

OPENEYE_Name [4-(vinyloxymethyl)cyclohexyl]methanol

SMILES C=COCC1CCC(CC1)CO

Canonical_SMILES OC[C@@H]1CC[C@H](CC1)COC=C

InChI 1/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2

InChI_3D 1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2/t9-,10-

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12/E:(3,4)(5,6)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3s4;s5s6;s7;s8;s9;s2s10;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;/rC:-3.4006,4.7027,0;-2.7563,3.938,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-3.8928,4.6149,0;-3.2305,5.1729,0;-2.9264,3.4678,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.5099,3.0266,0;-.7451,3.6709,0;2.2581,-2.022,0;

Duplicates ChEBI189287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	INRGAWUQFOBNKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.9452
PSA	29.46
MR	49.8428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.90858
PM7_Total_Energy_ev	-2061.75238
PM7_Electronic_Energy_ev	-12008.58442
PM7_Dipole_Debye	2.44408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	1.197
PM7_COSMO_Area_square_ang	224.65
PM7_COSMO_Volue_cubic_ang	235.32
PM7_Electron_Affinity_ev	-1.197
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	10.6
PM7_Global_Hardness_ev	5.3
PM7_Global_Softness_ev	0.18867924528301888
PM7_Chemical_Potential_ev	-4.103
PM7_Electronigativity_ev	4.103
PM7_Back_Donation_Energy_ev	-1.325
PM7_Electrophilicity_ev	1.5881706603773584
OPENEYE_Name	[4-(vinyloxymethyl)cyclohexyl]methanol
SMILES	C=COCC1CCC(CC1)CO
Canonical_SMILES	OC[C@@H]1CC[C@H](CC1)COC=C
InChI	1/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2
InChI_3D	1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2/t9-,10-
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12/E:(3,4)(5,6)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3s4;s5s6;s7;s8;s9;s2s10;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;/rC:-3.4006,4.7027,0;-2.7563,3.938,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-3.8928,4.6149,0;-3.2305,5.1729,0;-2.9264,3.4678,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.5099,3.0266,0;-.7451,3.6709,0;2.2581,-2.022,0;
Duplicates	ChEBI189287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189287.sdf