CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192927_s0 (106421)

Formula C₁₅H₂₆O

MW 222.37

InChIKey HTJLBKLQZZOCAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

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 3.29

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.26161

PM7_Total_Energy_ev -2489.57807

PM7_Electronic_Energy_ev -19681.82366

PM7_Dipole_Debye 1.88817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 1.455

PM7_COSMO_Area_square_ang 257.85

PM7_COSMO_Volue_cubic_ang 312.99

PM7_Electron_Affinity_ev -1.455

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -3.817

PM7_Electronigativity_ev 3.817

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 1.381780064491654

OPENEYE_Name (1~{S},3~{a}~{S},8~{a}~{R})-1-isopropyl-3~{a},6-dimethyl-2,3,4,7,8,8~{a}-hexahydroazulen-1-ol

SMILES C1=C(CCC2C(C1)(CCC2(C(C)C)O)C)C

Canonical_SMILES CC1=CC[C@]2([C@@H](CC1)[C@](O)(CC2)C(C)C)C

InChI 1/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3

InChI_3D 1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,4,5,1,3,6,7,15,2,8,9,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;s5;s3s6s8;s7s8;s2;s9;;;s10s13s14;s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.434,-.9043,0;;1.4131,-1.1217,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.1582,.8139,0;-1,-.0019,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;4.678,1.6815,0;.1231,-1.2959,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0561,1.0176,0;.4302,1.4084,0;1.1945,1.5846,0;1.8027,1.4469,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;2.6039,.2126,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;1.081,-.5093,0;1.5145,.3918,0;.8472,.158,0;3.1685,3.2761,0;3.5708,2.3606,0;3.8274,3.0195,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;1.9964,2.2149,0;5.1098,1.4293,0;

Duplicates ChEBI192927_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	HTJLBKLQZZOCAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
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	3.29
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.26161
PM7_Total_Energy_ev	-2489.57807
PM7_Electronic_Energy_ev	-19681.82366
PM7_Dipole_Debye	1.88817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	1.455
PM7_COSMO_Area_square_ang	257.85
PM7_COSMO_Volue_cubic_ang	312.99
PM7_Electron_Affinity_ev	-1.455
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-3.817
PM7_Electronigativity_ev	3.817
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	1.381780064491654
OPENEYE_Name	(1~{S},3~{a}~{S},8~{a}~{R})-1-isopropyl-3~{a},6-dimethyl-2,3,4,7,8,8~{a}-hexahydroazulen-1-ol
SMILES	C1=C(CCC2C(C1)(CCC2(C(C)C)O)C)C
Canonical_SMILES	CC1=CC[C@]2([C@@H](CC1)[C@](O)(CC2)C(C)C)C
InChI	1/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3
InChI_3D	1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,4,5,1,3,6,7,15,2,8,9,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;s5;s3s6s8;s7s8;s2;s9;;;s10s13s14;s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:.434,-.9043,0;;1.4131,-1.1217,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.1582,.8139,0;-1,-.0019,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;4.678,1.6815,0;.1231,-1.2959,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0561,1.0176,0;.4302,1.4084,0;1.1945,1.5846,0;1.8027,1.4469,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;2.6039,.2126,0;-.9991,-.5019,0;-1.0009,.4981,0;-1.5,-.0028,0;1.081,-.5093,0;1.5145,.3918,0;.8472,.158,0;3.1685,3.2761,0;3.5708,2.3606,0;3.8274,3.0195,0;1.5941,3.1304,0;2.5096,3.5327,0;1.8507,3.7893,0;1.9964,2.2149,0;5.1098,1.4293,0;
Duplicates	ChEBI192927_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192927_s0.sdf