CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180236_s0 (96127)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey WHOYVNZMAORLBI-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 3

Unbranched_Chain 1

Chiral_Centers 2

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 1.4

logP 1.4745

PSA 40.46

MR 49.9956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.83174

PM7_Total_Energy_ev -2062.49844

PM7_Electronic_Energy_ev -12734.71088

PM7_Dipole_Debye 0.4328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.639

PM7_COSMO_Area_square_ang 208.69

PM7_COSMO_Volue_cubic_ang 233.4

PM7_Electron_Affinity_ev -0.639

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.817

PM7_Global_Hardness_ev 5.4085

PM7_Global_Softness_ev 0.18489414810021262

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.352125

PM7_Electrophilicity_ev 2.1029980817232135

OPENEYE_Name (1~{R},4~{S})-1-isopropyl-4-methyl-cyclohex-2-ene-1,4-diol

SMILES C1=CC(CCC1(C)O)(C(C)C)O

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

InChI 1/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3

InChI_3D 1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3/t9-,10-/m1/s1

AuxInfo 1/0/N:8,9,7,1,3,2,4,10,5,6,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1s3;s2s4;s5;;;s6s8s9;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;.3402,-.9404,0;-2.895,1.8141,0;-3.7039,.654,0;-2.7195,.8296,0;1.7237,.3022,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.13,-1.1105,0;.8104,-.7703,0;.5103,-1.4105,0;-3.3873,1.7263,0;-2.4028,1.9019,0;-2.9828,2.3063,0;-3.6161,.1618,0;-3.7917,1.1463,0;-4.1962,.5662,0;-2.6317,.3374,0;2.0447,-.0811,0;-2.0201,3.0316,0;

Duplicates ChEBI180236_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	WHOYVNZMAORLBI-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	3
Unbranched_Chain	1
Chiral_Centers	2
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	1.4
logP	1.4745
PSA	40.46
MR	49.9956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.83174
PM7_Total_Energy_ev	-2062.49844
PM7_Electronic_Energy_ev	-12734.71088
PM7_Dipole_Debye	0.4328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.639
PM7_COSMO_Area_square_ang	208.69
PM7_COSMO_Volue_cubic_ang	233.4
PM7_Electron_Affinity_ev	-0.639
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.817
PM7_Global_Hardness_ev	5.4085
PM7_Global_Softness_ev	0.18489414810021262
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.352125
PM7_Electrophilicity_ev	2.1029980817232135
OPENEYE_Name	(1~{R},4~{S})-1-isopropyl-4-methyl-cyclohex-2-ene-1,4-diol
SMILES	C1=CC(CCC1(C)O)(C(C)C)O
Canonical_SMILES	CC([C@]1(O)CC[C@](C=C1)(C)O)C
InChI	1/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3
InChI_3D	1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3/t9-,10-/m1/s1
AuxInfo	1/0/N:8,9,7,1,3,2,4,10,5,6,11,12/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1s3;s2s4;s5;;;s6s8s9;s5;s6;s1;s2;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;0,1.0052,0;-.8675,1.5129,0;;-1.735,1.0052,0;.3402,-.9404,0;-2.895,1.8141,0;-3.7039,.654,0;-2.7195,.8296,0;1.7237,.3022,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.13,-1.1105,0;.8104,-.7703,0;.5103,-1.4105,0;-3.3873,1.7263,0;-2.4028,1.9019,0;-2.9828,2.3063,0;-3.6161,.1618,0;-3.7917,1.1463,0;-4.1962,.5662,0;-2.6317,.3374,0;2.0447,-.0811,0;-2.0201,3.0316,0;
Duplicates	ChEBI180236_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180236_s0.sdf