CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5805 (2505)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey MCNAURNYDFSEML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.875

PSA 37.3

MR 70.4048

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.43016

PM7_Total_Energy_ev -2729.9307

PM7_Electronic_Energy_ev -19994.63449

PM7_Dipole_Debye 2.48519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 269.85

PM7_COSMO_Volue_cubic_ang 317.17

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.686989248718217

OPENEYE_Name (4~{R},5~{S},8~{S},8~{a}~{R})-4-hydroxy-5-isopropenyl-3,8-dimethyl-4,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-2-one

SMILES C1(=C2C(CC1=O)C(CCC(C2O)C(=C)C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@H]([C@@H]2C(=C(C)C(=O)C2)[C@@H]1O)C

InChI 1/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3

InChI_3D 1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1

AuxInfo 1/0/N:4,14,15,13,8,7,6,5,12,1,11,9,3,2,10,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;s7;s2s6;s2;s5s7s10;s8s9;s1;s5;s12;d3;s10;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:3.15,-.8066,0;2.1989,-.4923,0;3.7428,.0008,0;1.3079,-3.1513,0;.4401,-2.6543,0;3.1582,.8139,0;;.4318,.9084,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;3.6824,-2.4736,0;-.4242,-3.1573,0;2.1931,1.7592,0;4.7428,-.0042,0;2.197,-1.7425,0;1.74,-2.8998,0;1.3096,-3.6513,0;2.957,1.2716,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.7498,.2908,0;1.1983,-1.5732,0;-.0533,-1.0161,0;1.1945,1.5846,0;3.2062,-2.6258,0;4.1587,-2.3215,0;3.8346,-2.9499,0;-.1727,-3.5894,0;-.6757,-2.7252,0;-.8563,-3.4088,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;2.6619,-1.5583,0;

Duplicates ChEBI5805

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	MCNAURNYDFSEML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.875
PSA	37.3
MR	70.4048
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.43016
PM7_Total_Energy_ev	-2729.9307
PM7_Electronic_Energy_ev	-19994.63449
PM7_Dipole_Debye	2.48519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	269.85
PM7_COSMO_Volue_cubic_ang	317.17
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.686989248718217
OPENEYE_Name	(4~{R},5~{S},8~{S},8~{a}~{R})-4-hydroxy-5-isopropenyl-3,8-dimethyl-4,5,6,7,8,8~{a}-hexahydro-1~{H}-azulen-2-one
SMILES	C1(=C2C(CC1=O)C(CCC(C2O)C(=C)C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@H]([C@@H]2C(=C(C)C(=O)C2)[C@@H]1O)C
InChI	1/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3
InChI_3D	1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1
AuxInfo	1/0/N:4,14,15,13,8,7,6,5,12,1,11,9,3,2,10,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;s7;s2s6;s2;s5s7s10;s8s9;s1;s5;s12;d3;s10;s4;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:3.15,-.8066,0;2.1989,-.4923,0;3.7428,.0008,0;1.3079,-3.1513,0;.4401,-2.6543,0;3.1582,.8139,0;;.4318,.9084,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;3.6824,-2.4736,0;-.4242,-3.1573,0;2.1931,1.7592,0;4.7428,-.0042,0;2.197,-1.7425,0;1.74,-2.8998,0;1.3096,-3.6513,0;2.957,1.2716,0;3.5924,1.0618,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;1.7498,.2908,0;1.1983,-1.5732,0;-.0533,-1.0161,0;1.1945,1.5846,0;3.2062,-2.6258,0;4.1587,-2.3215,0;3.8346,-2.9499,0;-.1727,-3.5894,0;-.6757,-2.7252,0;-.8563,-3.4088,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;2.6619,-1.5583,0;
Duplicates	ChEBI5805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5805.sdf