CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183545_s0 (98359)

Formula C₁₃H₂₄O

MW 196.33

InChIKey VSYLEWGIVLSDIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 2.79

logP 3.674

PSA 20.23

MR 62.9188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.3549

PM7_Total_Energy_ev -2217.16763

PM7_Electronic_Energy_ev -15570.46258

PM7_Dipole_Debye 1.69903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev 1.506

PM7_COSMO_Area_square_ang 253.52

PM7_COSMO_Volue_cubic_ang 287.77

PM7_Electron_Affinity_ev -1.506

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 10.291

PM7_Global_Hardness_ev 5.1455

PM7_Global_Softness_ev 0.194344572927801

PM7_Chemical_Potential_ev -3.6395

PM7_Electronigativity_ev 3.6395

PM7_Back_Donation_Energy_ev -1.286375

PM7_Electrophilicity_ev 1.287140243902439

OPENEYE_Name (2~{R})-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

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

Canonical_SMILES C[C@H](CCC1=C(C)CCCC1(C)C)O

InChI 1/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

InChI_3D 1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:7,10,8,9,4,3,12,11,5,1,13,2,6,14/E:(3,4)/rA:38cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s6;s6;;s2;s11;s10s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;-5.8452,-2.381,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-4.9799,-1.8797,0;-4.4786,-2.745,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.0958,-1.9483,0;-5.5945,-2.8136,0;-6.2778,-2.6316,0;-2.9986,-1.3098,0;-3.4999,-.4445,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;-5.2305,-1.4471,0;-4.728,-3.1784,0;

Duplicates ChEBI183545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.sdf

Formula	C₁₃H₂₄O
MW	196.33
InChIKey	VSYLEWGIVLSDIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	2.79
logP	3.674
PSA	20.23
MR	62.9188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.3549
PM7_Total_Energy_ev	-2217.16763
PM7_Electronic_Energy_ev	-15570.46258
PM7_Dipole_Debye	1.69903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	1.506
PM7_COSMO_Area_square_ang	253.52
PM7_COSMO_Volue_cubic_ang	287.77
PM7_Electron_Affinity_ev	-1.506
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	10.291
PM7_Global_Hardness_ev	5.1455
PM7_Global_Softness_ev	0.194344572927801
PM7_Chemical_Potential_ev	-3.6395
PM7_Electronigativity_ev	3.6395
PM7_Back_Donation_Energy_ev	-1.286375
PM7_Electrophilicity_ev	1.287140243902439
OPENEYE_Name	(2~{R})-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
SMILES	C1(=C(C(CCC1)(C)C)CCC(C)O)C
Canonical_SMILES	C[C@H](CCC1=C(C)CCCC1(C)C)O
InChI	1/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3
InChI_3D	1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:7,10,8,9,4,3,12,11,5,1,13,2,6,14/E:(3,4)/rA:38cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s6;s6;;s2;s11;s10s12;s13;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.7195,.8296,0;-2.34,2.6473,0;-5.8452,-2.381,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-4.9799,-1.8797,0;-4.4786,-2.745,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-6.0958,-1.9483,0;-5.5945,-2.8136,0;-6.2778,-2.6316,0;-2.9986,-1.3098,0;-3.4999,-.4445,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;-5.2305,-1.4471,0;-4.728,-3.1784,0;
Duplicates	ChEBI183545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183545_s0.sdf