CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16271 (5511)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey YVCUGZBVCHODNB-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 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.7149

PSA 29.46

MR 48.2788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.3511

PM7_Total_Energy_ev -2062.73251

PM7_Electronic_Energy_ev -13350.05701

PM7_Dipole_Debye 3.19799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev 2.513

PM7_COSMO_Area_square_ang 199.18

PM7_COSMO_Volue_cubic_ang 225.54

PM7_Electron_Affinity_ev -2.513

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 11.908

PM7_Global_Hardness_ev 5.954

PM7_Global_Softness_ev 0.16795431642593214

PM7_Chemical_Potential_ev -3.441

PM7_Electronigativity_ev 3.441

PM7_Back_Donation_Energy_ev -1.4885

PM7_Electrophilicity_ev 0.9943299462546188

OPENEYE_Name (1~{R},4~{S},6~{S})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

SMILES C1CC2(C(CC1C(O2)(C)C)O)C

Canonical_SMILES O[C@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C

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

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

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6,12,11/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2s5;s4;s6;s7;s7;s6s7;s5;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.4031,0;2.422,0,0;1.211,-.6945,0;2.422,1.4031,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;2.7677,2.3414,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,1.3153,0;-.1729,1.8723,0;2.9145,.0863,0;2.5921,-.4702,0;1.211,-1.1945,0;2.9142,1.3153,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;2.3153,-1.821,0;3.2055,-1.3654,0;2.9882,-2.0383,0;3.2605,2.4263,0;

Duplicates ChEBI16271;ChEBI35811;ChEBI180208_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	YVCUGZBVCHODNB-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	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.7149
PSA	29.46
MR	48.2788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.3511
PM7_Total_Energy_ev	-2062.73251
PM7_Electronic_Energy_ev	-13350.05701
PM7_Dipole_Debye	3.19799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	2.513
PM7_COSMO_Area_square_ang	199.18
PM7_COSMO_Volue_cubic_ang	225.54
PM7_Electron_Affinity_ev	-2.513
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	11.908
PM7_Global_Hardness_ev	5.954
PM7_Global_Softness_ev	0.16795431642593214
PM7_Chemical_Potential_ev	-3.441
PM7_Electronigativity_ev	3.441
PM7_Back_Donation_Energy_ev	-1.4885
PM7_Electrophilicity_ev	0.9943299462546188
OPENEYE_Name	(1~{R},4~{S},6~{S})-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
SMILES	C1CC2(C(CC1C(O2)(C)C)O)C
Canonical_SMILES	O[C@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C
InChI	1/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3
InChI_3D	1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6,12,11/E:(1,2)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2s5;s4;s6;s7;s7;s6s7;s5;s1;s1;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;0,1.4031,0;2.422,0,0;1.211,-.6945,0;2.422,1.4031,0;1.211,2.1119,0;1.9631,-.0354,0;1.211,3.1119,0;3.6684,.3575,0;2.7604,-1.5932,0;1.9913,1.3678,0;2.7677,2.3414,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,1.3153,0;-.1729,1.8723,0;2.9145,.0863,0;2.5921,-.4702,0;1.211,-1.1945,0;2.9142,1.3153,0;1.711,3.1119,0;.711,3.1119,0;1.211,3.6119,0;3.5561,.8448,0;3.7807,-.1297,0;4.1556,.4698,0;2.3153,-1.821,0;3.2055,-1.3654,0;2.9882,-2.0383,0;3.2605,2.4263,0;
Duplicates	ChEBI16271;ChEBI35811;ChEBI180208_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16271.sdf