CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193021 (106485)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey SUAPQGLGNKUSLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

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 2.28

logP 2.8908

PSA 40.46

MR 71.6186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.65178

PM7_Total_Energy_ev -2784.95725

PM7_Electronic_Energy_ev -21897.55133

PM7_Dipole_Debye 0.80551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 1.276

PM7_COSMO_Area_square_ang 266.27

PM7_COSMO_Volue_cubic_ang 325.45

PM7_Electron_Affinity_ev -1.276

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 10.489

PM7_Global_Hardness_ev 5.2445

PM7_Global_Softness_ev 0.19067594622938316

PM7_Chemical_Potential_ev -3.9685

PM7_Electronigativity_ev 3.9685

PM7_Back_Donation_Energy_ev -1.311125

PM7_Electrophilicity_ev 1.501476999713986

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

SMILES C1=C(CC(C2C(C1)(CCC2(C(C)C)O)C)O)C

Canonical_SMILES CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](CC2)(O)C(C)C)C

InChI 1/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3

InChI_3D 1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1

AuxInfo 1/0/N:13,14,11,12,1,3,5,6,4,15,2,8,7,9,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s4s7;s3s5s7;s6s7;s2;s9;;;s10s13s14;s8;s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:.434,-.9043,0;;1.4131,-1.1217,0;.4318,.9084,0;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;1.4123,1.1345,0;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;.9767,2.0346,0;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;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;2.6039,.2126,0;1.8027,1.4469,0;-.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;1.2576,2.4483,0;5.1098,1.4293,0;

Duplicates ChEBI193021

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	SUAPQGLGNKUSLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
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	2.28
logP	2.8908
PSA	40.46
MR	71.6186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.65178
PM7_Total_Energy_ev	-2784.95725
PM7_Electronic_Energy_ev	-21897.55133
PM7_Dipole_Debye	0.80551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	1.276
PM7_COSMO_Area_square_ang	266.27
PM7_COSMO_Volue_cubic_ang	325.45
PM7_Electron_Affinity_ev	-1.276
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	10.489
PM7_Global_Hardness_ev	5.2445
PM7_Global_Softness_ev	0.19067594622938316
PM7_Chemical_Potential_ev	-3.9685
PM7_Electronigativity_ev	3.9685
PM7_Back_Donation_Energy_ev	-1.311125
PM7_Electrophilicity_ev	1.501476999713986
OPENEYE_Name	(1~{R},3~{a}~{R},8~{S},8~{a}~{S})-1-isopropyl-3~{a},6-dimethyl-2,3,4,7,8,8~{a}-hexahydroazulene-1,8-diol
SMILES	C1=C(CC(C2C(C1)(CCC2(C(C)C)O)C)O)C
Canonical_SMILES	CC1=CC[C@@]2([C@@H]([C@H](C1)O)[C@](CC2)(O)C(C)C)C
InChI	1/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3
InChI_3D	1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1
AuxInfo	1/0/N:13,14,11,12,1,3,5,6,4,15,2,8,7,9,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s4s7;s3s5s7;s6s7;s2;s9;;;s10s13s14;s8;s10;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:.434,-.9043,0;;1.4131,-1.1217,0;.4318,.9084,0;3.15,-.8066,0;3.7428,.0008,0;2.2003,.5077,0;1.4123,1.1345,0;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;.9767,2.0346,0;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;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;2.6039,.2126,0;1.8027,1.4469,0;-.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;1.2576,2.4483,0;5.1098,1.4293,0;
Duplicates	ChEBI193021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193021.sdf