CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI149 (37)

Formula C₁₀H₁₈O

MW 154.25

InChIKey KRCZYMFUWVJCLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.3596

PSA 20.23

MR 48.7578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.55449

PM7_Total_Energy_ev -1767.13294

PM7_Electronic_Energy_ev -10664.80509

PM7_Dipole_Debye 2.15847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 209.29

PM7_COSMO_Volue_cubic_ang 224.69

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 10.884

PM7_Global_Hardness_ev 5.442

PM7_Global_Softness_ev 0.18375597206909225

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.3605

PM7_Electrophilicity_ev 1.7377619441381844

OPENEYE_Name (1~{R},2~{R},5~{R})-5-isopropenyl-2-methyl-cyclohexanol

SMILES C=C(C1CCC(C(C1)O)C)C

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

InChI 1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3

InChI_3D 1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1

AuxInfo 1/0/N:1,9,10,4,3,5,2,7,6,8,11/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s4;s5s7;s2;s7;s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:2.9341,1.7391,0;2.5912,.7997,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.4266,1.8254,0;2.6131,2.1224,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.6166,.3541,0;2.8499,-.288,0;3.5543,-.3503,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.9574,3.8189,0;

Duplicates ChEBI149;ChEBI150;ChEBI152;ChEBI153;ChEBI158;ChEBI50215_s0;ChEBI50232;ChEBI50233;ChEBI50235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	KRCZYMFUWVJCLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.3596
PSA	20.23
MR	48.7578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.55449
PM7_Total_Energy_ev	-1767.13294
PM7_Electronic_Energy_ev	-10664.80509
PM7_Dipole_Debye	2.15847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	209.29
PM7_COSMO_Volue_cubic_ang	224.69
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	10.884
PM7_Global_Hardness_ev	5.442
PM7_Global_Softness_ev	0.18375597206909225
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.3605
PM7_Electrophilicity_ev	1.7377619441381844
OPENEYE_Name	(1~{R},2~{R},5~{R})-5-isopropenyl-2-methyl-cyclohexanol
SMILES	C=C(C1CCC(C(C1)O)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@H]([C@@H](C1)O)C
InChI	1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3
InChI_3D	1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
AuxInfo	1/0/N:1,9,10,4,3,5,2,7,6,8,11/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s2s3s5;s4;s5s7;s2;s7;s8;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;/rC:2.9341,1.7391,0;2.5912,.7997,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.4266,1.8254,0;2.6131,2.1224,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.6166,.3541,0;2.8499,-.288,0;3.5543,-.3503,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.9574,3.8189,0;
Duplicates	ChEBI149;ChEBI150;ChEBI152;ChEBI153;ChEBI158;ChEBI50215_s0;ChEBI50232;ChEBI50233;ChEBI50235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI149.sdf