CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189928_s0 (104041)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey HMBNCKSBZMIUGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.773

PSA 34.14

MR 67.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.34238

PM7_Total_Energy_ev -2701.49566

PM7_Electronic_Energy_ev -19822.4371

PM7_Dipole_Debye 5.82384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 251.27

PM7_COSMO_Volue_cubic_ang 304.56

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 2.524919530416222

OPENEYE_Name (1~{S},2~{S},5~{S},9~{S})-2,10,10-trimethyl-4-oxo-tricyclo[7.2.0.0^{2,5}]undec-6-ene-6-carbaldehyde

SMILES C1=C(C2C(=O)CC2(C3CC(C3C1)(C)C)C)C=O

Canonical_SMILES O=CC1=CC[C@H]2[C@@H]([C@]3([C@@H]1C(=O)C3)C)CC2(C)C

InChI 1/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3

InChI_3D 1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3/t10-,11-,13-,15-/m0/s1

AuxInfo 1/0/N:14,15,13,1,5,7,6,4,2,9,10,3,8,12,11,17,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s1;s3;;s2s3;s5;s7s9;s6s8s10;s7s9;s11;s12;s12;d3;d4;s1;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;-.8349,-2.6577,0;-1.5984,-.5593,0;1,0,0;.0661,-3.0916,0;2.3759,-1.9793,0;-.401,-1.7568,0;1.6235,-.7818,0;1.401,-1.7568,0;.5,-2.1906,0;2.5984,-1.0044,0;1.7374,-3.4281,0;2.9878,.7018,0;3.5733,-1.2269,0;-1.7787,-2.988,0;-1.8932,.3963,0;-.2169,.4505,0;-1.9385,-.9258,0;.8887,.4875,0;1.4505,.2169,0;.5166,-3.3086,0;-.1508,-3.5421,0;2.8634,-2.0905,0;2.2646,-2.4667,0;-.8978,-1.7008,0;1.136,-.8931,0;1.8243,-1.4907,0;2.091,-3.0745,0;1.3839,-3.7816,0;2.091,-3.7816,0;2.5004,.813,0;3.0991,1.1892,0;3.4753,.5905,0;3.6846,-.7394,0;3.4621,-1.7143,0;4.0608,-1.3381,0;

Duplicates ChEBI189928_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	HMBNCKSBZMIUGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.773
PSA	34.14
MR	67.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.34238
PM7_Total_Energy_ev	-2701.49566
PM7_Electronic_Energy_ev	-19822.4371
PM7_Dipole_Debye	5.82384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	251.27
PM7_COSMO_Volue_cubic_ang	304.56
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	2.524919530416222
OPENEYE_Name	(1~{S},2~{S},5~{S},9~{S})-2,10,10-trimethyl-4-oxo-tricyclo[7.2.0.0^{2,5}]undec-6-ene-6-carbaldehyde
SMILES	C1=C(C2C(=O)CC2(C3CC(C3C1)(C)C)C)C=O
Canonical_SMILES	O=CC1=CC[C@H]2[C@@H]([C@]3([C@@H]1C(=O)C3)C)CC2(C)C
InChI	1/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3
InChI_3D	1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3/t10-,11-,13-,15-/m0/s1
AuxInfo	1/0/N:14,15,13,1,5,7,6,4,2,9,10,3,8,12,11,17,16/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s1;s3;;s2s3;s5;s7s9;s6s8s10;s7s9;s11;s12;s12;d3;d4;s1;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;-.8349,-2.6577,0;-1.5984,-.5593,0;1,0,0;.0661,-3.0916,0;2.3759,-1.9793,0;-.401,-1.7568,0;1.6235,-.7818,0;1.401,-1.7568,0;.5,-2.1906,0;2.5984,-1.0044,0;1.7374,-3.4281,0;2.9878,.7018,0;3.5733,-1.2269,0;-1.7787,-2.988,0;-1.8932,.3963,0;-.2169,.4505,0;-1.9385,-.9258,0;.8887,.4875,0;1.4505,.2169,0;.5166,-3.3086,0;-.1508,-3.5421,0;2.8634,-2.0905,0;2.2646,-2.4667,0;-.8978,-1.7008,0;1.136,-.8931,0;1.8243,-1.4907,0;2.091,-3.0745,0;1.3839,-3.7816,0;2.091,-3.7816,0;2.5004,.813,0;3.0991,1.1892,0;3.4753,.5905,0;3.6846,-.7394,0;3.4621,-1.7143,0;4.0608,-1.3381,0;
Duplicates	ChEBI189928_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189928_s0.sdf