CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191548_s0 (105337)

Formula C₁₅H₂₄O

MW 220.35

InChIKey VLWNRFXSKLVVEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.9841

PSA 17.07

MR 69.457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.63342

PM7_Total_Energy_ev -2461.40674

PM7_Electronic_Energy_ev -18457.90206

PM7_Dipole_Debye 3.00769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev 0.772

PM7_COSMO_Area_square_ang 263.09

PM7_COSMO_Volue_cubic_ang 310.98

PM7_Electron_Affinity_ev -0.772

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 10.146

PM7_Global_Hardness_ev 5.073

PM7_Global_Softness_ev 0.19712201852946973

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.26825

PM7_Electrophilicity_ev 1.8232407845456338

OPENEYE_Name (1~{R},2~{R},5~{Z},9~{R})-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde

SMILES C1=C(CCC2C(CC2(C)C)C(CC1)C=O)C

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

InChI 1/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3

InChI_3D 1S/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3/b11-5-/t12-,13-,14+/m0/s1

AuxInfo 1/0/N:13,14,15,4,1,6,5,7,8,3,2,9,11,10,12,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s4;s5;;s3s6;s7;s8s9s10;s8s10;s2;s12;s12;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,-.6428,0;3.5036,-.8422,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.9397,-1.6276,0;.5,-2.8356,0;1.4397,-2.4936,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-.8024,-4.3739,0;3.5617,.1561,0;-.171,.4698,0;3.9213,-1.117,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;2.2828,-1.9913,0;.5,-2.3356,0;1.2284,-2.9468,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;

Duplicates ChEBI191548_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	VLWNRFXSKLVVEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.9841
PSA	17.07
MR	69.457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.63342
PM7_Total_Energy_ev	-2461.40674
PM7_Electronic_Energy_ev	-18457.90206
PM7_Dipole_Debye	3.00769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	0.772
PM7_COSMO_Area_square_ang	263.09
PM7_COSMO_Volue_cubic_ang	310.98
PM7_Electron_Affinity_ev	-0.772
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	10.146
PM7_Global_Hardness_ev	5.073
PM7_Global_Softness_ev	0.19712201852946973
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.26825
PM7_Electrophilicity_ev	1.8232407845456338
OPENEYE_Name	(1~{R},2~{R},5~{Z},9~{R})-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde
SMILES	C1=C(CCC2C(CC2(C)C)C(CC1)C=O)C
Canonical_SMILES	O=C[C@@H]1CC/C=C(CC[C@@H]2[C@H]1CC2(C)C)/C
InChI	1/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3
InChI_3D	1S/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3/b11-5-/t12-,13-,14+/m0/s1
AuxInfo	1/0/N:13,14,15,4,1,6,5,7,8,3,2,9,11,10,12,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s4;s5;;s3s6;s7;s8s9s10;s8s10;s2;s12;s12;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,-.6428,0;3.5036,-.8422,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.9397,-1.6276,0;.5,-2.8356,0;1.4397,-2.4936,0;.842,-3.7753,0;-1.6321,-.1428,0;1.4406,-5.4198,0;-.8024,-4.3739,0;3.5617,.1561,0;-.171,.4698,0;3.9213,-1.117,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;2.2828,-1.9913,0;.5,-2.3356,0;1.2284,-2.9468,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;
Duplicates	ChEBI191548_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191548_s0.sdf