CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105540_s0 (5744)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey IWQURBSTAIRNAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.96

logP 2.8908

PSA 40.46

MR 71.9166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.24704

PM7_Total_Energy_ev -2784.64239

PM7_Electronic_Energy_ev -21702.65977

PM7_Dipole_Debye 2.86377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 1.728

PM7_COSMO_Area_square_ang 270.7

PM7_COSMO_Volue_cubic_ang 330.6

PM7_Electron_Affinity_ev -1.728

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -3.522

PM7_Electronigativity_ev 3.522

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 1.1813794285714285

OPENEYE_Name (1~{S},3~{a}~{R},4~{R},8~{a}~{R})-7-isopropyl-1,4-dimethyl-2,3,3~{a},5,6,8~{a}-hexahydroazulene-1,4-diol

SMILES C1=C(CCC(C2C1C(CC2)(C)O)(C)O)C(C)C

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

InChI 1/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3

InChI_3D 1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,3,5,4,6,1,15,2,8,7,9,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s1;s5s7;s4s8;s6s7;s9;s10;;;s2s13s14;s9;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:1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;3.15,-.8066,0;.65,2.7097,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;2.1931,1.7592,0;4.6612,-1.6892,0;1.5263,-1.6087,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;1.7483,-.2755,0;2.6039,.2126,0;.1999,2.4919,0;.4322,3.1598,0;1.1001,2.9275,0;2.2829,-1.5124,0;3.1944,-1.9238,0;2.533,-2.1738,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;2.1178,2.2535,0;5.0954,-1.4413,0;

Duplicates CHEMBL105540_s0;CHEMBL456292;CHEMBL2386511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	IWQURBSTAIRNAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.96
logP	2.8908
PSA	40.46
MR	71.9166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.24704
PM7_Total_Energy_ev	-2784.64239
PM7_Electronic_Energy_ev	-21702.65977
PM7_Dipole_Debye	2.86377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	1.728
PM7_COSMO_Area_square_ang	270.7
PM7_COSMO_Volue_cubic_ang	330.6
PM7_Electron_Affinity_ev	-1.728
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-3.522
PM7_Electronigativity_ev	3.522
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	1.1813794285714285
OPENEYE_Name	(1~{S},3~{a}~{R},4~{R},8~{a}~{R})-7-isopropyl-1,4-dimethyl-2,3,3~{a},5,6,8~{a}-hexahydroazulene-1,4-diol
SMILES	C1=C(CCC(C2C1C(CC2)(C)O)(C)O)C(C)C
Canonical_SMILES	CC(C1=C[C@@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)O)C
InChI	1/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3
InChI_3D	1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,3,5,4,6,1,15,2,8,7,9,10,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;s1;s5s7;s4s8;s6s7;s9;s10;;;s2s13s14;s9;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:1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;3.15,-.8066,0;.65,2.7097,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;2.1931,1.7592,0;4.6612,-1.6892,0;1.5263,-1.6087,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;1.7483,-.2755,0;2.6039,.2126,0;.1999,2.4919,0;.4322,3.1598,0;1.1001,2.9275,0;2.2829,-1.5124,0;3.1944,-1.9238,0;2.533,-2.1738,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;2.1178,2.2535,0;5.0954,-1.4413,0;
Duplicates	CHEMBL105540_s0;CHEMBL456292;CHEMBL2386511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105540_s0.sdf