CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3431 (1253)

Formula C₁₅H₂₆O

MW 222.37

InChIKey XZYQCFABZDVOPN-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 -78.1264

PM7_Total_Energy_ev -2489.6189

PM7_Electronic_Energy_ev -19591.21333

PM7_Dipole_Debye 1.80257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 1.3

PM7_COSMO_Area_square_ang 259.85

PM7_COSMO_Volue_cubic_ang 313.68

PM7_Electron_Affinity_ev -1.3

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 10.534

PM7_Global_Hardness_ev 5.267

PM7_Global_Softness_ev 0.18986140117714068

PM7_Chemical_Potential_ev -3.967

PM7_Electronigativity_ev 3.967

PM7_Back_Donation_Energy_ev -1.31675

PM7_Electrophilicity_ev 1.493932883994684

OPENEYE_Name (3~{R},3~{a}~{S},8~{a}~{R})-3-isopropyl-6,8~{a}-dimethyl-1,2,3,4,5,8-hexahydroazulen-3~{a}-ol

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

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

InChI 1/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3

InChI_3D 1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,1,4,6,3,7,5,15,2,8,9,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;s6;s3s7;s5s8s9;s2;s9;;;s8s13s14;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;3.7428,.0008,0;3.15,-.8066,0;3.1582,.8139,0;2.1989,-.4923,0;2.2003,.5077,0;-1,-.0019,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;3.0075,-.0826,0;.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;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;3.5924,1.0618,0;-.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;2.9537,-.5797,0;

Duplicates ChEBI3431

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	XZYQCFABZDVOPN-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	-78.1264
PM7_Total_Energy_ev	-2489.6189
PM7_Electronic_Energy_ev	-19591.21333
PM7_Dipole_Debye	1.80257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	1.3
PM7_COSMO_Area_square_ang	259.85
PM7_COSMO_Volue_cubic_ang	313.68
PM7_Electron_Affinity_ev	-1.3
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	10.534
PM7_Global_Hardness_ev	5.267
PM7_Global_Softness_ev	0.18986140117714068
PM7_Chemical_Potential_ev	-3.967
PM7_Electronigativity_ev	3.967
PM7_Back_Donation_Energy_ev	-1.31675
PM7_Electrophilicity_ev	1.493932883994684
OPENEYE_Name	(3~{R},3~{a}~{S},8~{a}~{R})-3-isopropyl-6,8~{a}-dimethyl-1,2,3,4,5,8-hexahydroazulen-3~{a}-ol
SMILES	C1=C(CCC2(C(CCC2(C1)C)C(C)C)O)C
Canonical_SMILES	CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C
InChI	1/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3
InChI_3D	1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,4,6,3,7,5,15,2,8,9,10,16/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;s6;s3s7;s5s8s9;s2;s9;;;s8s13s14;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;3.7428,.0008,0;3.15,-.8066,0;3.1582,.8139,0;2.1989,-.4923,0;2.2003,.5077,0;-1,-.0019,0;1.2978,-.0587,0;3.3697,2.8183,0;2.0518,3.3315,0;2.4541,2.416,0;3.0075,-.0826,0;.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;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;3.5924,1.0618,0;-.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;2.9537,-.5797,0;
Duplicates	ChEBI3431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3431.sdf