CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104917_s0 (5111)

Formula C₁₅H₂₄O

MW 220.35

InChIKey BUPJOLXWQXEJSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

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 2.44

logP 3.696

PSA 20.23

MR 70.2428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.97949

PM7_Total_Energy_ev -2461.72201

PM7_Electronic_Energy_ev -18575.53887

PM7_Dipole_Debye 1.94908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev 1.347

PM7_COSMO_Area_square_ang 264.74

PM7_COSMO_Volue_cubic_ang 313.97

PM7_Electron_Affinity_ev -1.347

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 10.342

PM7_Global_Hardness_ev 5.171

PM7_Global_Softness_ev 0.19338619222587508

PM7_Chemical_Potential_ev -3.824

PM7_Electronigativity_ev 3.824

PM7_Back_Donation_Energy_ev -1.29275

PM7_Electrophilicity_ev 1.413940823825179

OPENEYE_Name (1~{S},3~{a}~{R},8~{a}~{R})-7-isopropyl-1-methyl-4-methylene-2,3,3~{a},5,6,8~{a}-hexahydroazulen-1-ol

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

Canonical_SMILES C=C1CCC(=C[C@@H]2[C@H]1CC[C@]2(C)O)C(C)C

InChI 1/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3

InChI_3D 1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14+,15-/m0/s1

AuxInfo 1/0/N:13,14,4,12,6,5,7,8,1,15,3,2,10,9,11,16/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3s5;;s7;s1;s3s7s9;s8s9;s11;;;s2s13s14;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;1.6331,2.1098,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;4.6612,-1.6892,0;1.5263,-1.6087,0;1.266,2.4493,0;2.1107,2.258,0;-.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;2.2904,.9995,0;3.1944,-1.9238,0;2.2829,-1.5124,0;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;5.0954,-1.4413,0;

Duplicates CHEMBL104917_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	BUPJOLXWQXEJSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
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	2.44
logP	3.696
PSA	20.23
MR	70.2428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.97949
PM7_Total_Energy_ev	-2461.72201
PM7_Electronic_Energy_ev	-18575.53887
PM7_Dipole_Debye	1.94908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	1.347
PM7_COSMO_Area_square_ang	264.74
PM7_COSMO_Volue_cubic_ang	313.97
PM7_Electron_Affinity_ev	-1.347
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	10.342
PM7_Global_Hardness_ev	5.171
PM7_Global_Softness_ev	0.19338619222587508
PM7_Chemical_Potential_ev	-3.824
PM7_Electronigativity_ev	3.824
PM7_Back_Donation_Energy_ev	-1.29275
PM7_Electrophilicity_ev	1.413940823825179
OPENEYE_Name	(1~{S},3~{a}~{R},8~{a}~{R})-7-isopropyl-1-methyl-4-methylene-2,3,3~{a},5,6,8~{a}-hexahydroazulen-1-ol
SMILES	C1=C(CCC(=C)C2C1C(CC2)(C)O)C(C)C
Canonical_SMILES	C=C1CCC(=C[C@@H]2[C@H]1CC[C@]2(C)O)C(C)C
InChI	1/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3
InChI_3D	1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14+,15-/m0/s1
AuxInfo	1/0/N:13,14,4,12,6,5,7,8,1,15,3,2,10,9,11,16/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3s5;;s7;s1;s3s7s9;s8s9;s11;;;s2s13s14;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;1.6331,2.1098,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;4.6612,-1.6892,0;1.5263,-1.6087,0;1.266,2.4493,0;2.1107,2.258,0;-.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;2.2904,.9995,0;3.1944,-1.9238,0;2.2829,-1.5124,0;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;5.0954,-1.4413,0;
Duplicates	CHEMBL104917_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104917_s0.sdf