CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5552 (2349)

Formula C₁₅H₂₆O

MW 222.37

InChIKey TWVJWDMOZJXUID-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 2.85

logP 3.92

PSA 20.23

MR 70.7168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.97175

PM7_Total_Energy_ev -2489.86089

PM7_Electronic_Energy_ev -19088.91911

PM7_Dipole_Debye 2.06612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 1.542

PM7_COSMO_Area_square_ang 269.15

PM7_COSMO_Volue_cubic_ang 318.01

PM7_Electron_Affinity_ev -1.542

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 10.271

PM7_Global_Hardness_ev 5.1355

PM7_Global_Softness_ev 0.19472300652322072

PM7_Chemical_Potential_ev -3.5935

PM7_Electronigativity_ev 3.5935

PM7_Back_Donation_Energy_ev -1.283875

PM7_Electrophilicity_ev 1.2572526774413397

OPENEYE_Name 2-[(3~{S},5~{R},8~{S})-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

SMILES C12=C(CC(CCC1C)C(C)(C)O)C(CC2)C

Canonical_SMILES C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C

InChI 1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3

InChI_3D 1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1

AuxInfo 1/0/N:12,11,13,14,6,5,7,3,4,9,8,10,1,2,15,16/E:(3,4)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s6;s2s5;s1s6;s4s7;s8;s9;;;s10s13s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;1.4123,1.1345,0;3.7428,.0008,0;.434,-.9043,0;;3.1582,.8139,0;1.4131,-1.1217,0;.4318,.9084,0;4.678,1.6815,0;.6611,-2.7019,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;-1.4944,.3149,0;3.5818,-1.0588,0;2.9444,-1.2623,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;2.957,1.2717,0;1.8051,-1.4321,0;.4302,1.4084,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;1.1126,-2.9168,0;.2097,-2.4871,0;.4463,-3.1534,0;-.5695,2.1574,0;-1.5453,2.3759,0;-.9482,2.7545,0;-2.1425,1.9972,0;-2.361,1.0213,0;-2.7397,1.6185,0;-1.9716,.1656,0;

Duplicates ChEBI5552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	TWVJWDMOZJXUID-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	2.85
logP	3.92
PSA	20.23
MR	70.7168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.97175
PM7_Total_Energy_ev	-2489.86089
PM7_Electronic_Energy_ev	-19088.91911
PM7_Dipole_Debye	2.06612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	1.542
PM7_COSMO_Area_square_ang	269.15
PM7_COSMO_Volue_cubic_ang	318.01
PM7_Electron_Affinity_ev	-1.542
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	10.271
PM7_Global_Hardness_ev	5.1355
PM7_Global_Softness_ev	0.19472300652322072
PM7_Chemical_Potential_ev	-3.5935
PM7_Electronigativity_ev	3.5935
PM7_Back_Donation_Energy_ev	-1.283875
PM7_Electrophilicity_ev	1.2572526774413397
OPENEYE_Name	2-[(3~{S},5~{R},8~{S})-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
SMILES	C12=C(CC(CCC1C)C(C)(C)O)C(CC2)C
Canonical_SMILES	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C
InChI	1/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
AuxInfo	1/0/N:12,11,13,14,6,5,7,3,4,9,8,10,1,2,15,16/E:(3,4)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;s6;s2s5;s1s6;s4s7;s8;s9;;;s10s13s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;1.4123,1.1345,0;3.7428,.0008,0;.434,-.9043,0;;3.1582,.8139,0;1.4131,-1.1217,0;.4318,.9084,0;4.678,1.6815,0;.6611,-2.7019,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;-1.4944,.3149,0;3.5818,-1.0588,0;2.9444,-1.2623,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;2.957,1.2717,0;1.8051,-1.4321,0;.4302,1.4084,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;1.1126,-2.9168,0;.2097,-2.4871,0;.4463,-3.1534,0;-.5695,2.1574,0;-1.5453,2.3759,0;-.9482,2.7545,0;-2.1425,1.9972,0;-2.361,1.0213,0;-2.7397,1.6185,0;-1.9716,.1656,0;
Duplicates	ChEBI5552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5552.sdf