CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190005_s0 (104109)

Formula C₁₅H₂₂O

MW 218.34

InChIKey KUFXJZXMWHNCEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 2.74

logP 4.0483

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.26908

PM7_Total_Energy_ev -2435.14234

PM7_Electronic_Energy_ev -17699.48404

PM7_Dipole_Debye 3.53066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 260.62

PM7_COSMO_Volue_cubic_ang 302.15

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.342899667290497

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

SMILES C1(=C2CC(CCC2(CCC1=O)C)C(=C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C

InChI 1/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3

InChI_3D 1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1

AuxInfo 1/0/N:4,14,13,15,9,7,10,8,6,5,1,11,2,3,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s7;;s9;s5s6s9;s2s8s10;s1;s5;s12;d3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;5.5398,.2408,0;5.1981,-.699,0;2.6038,-1.5046,0;;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;5.8412,-1.4648,0;.8687,-.4981,0;-.8653,-1.5069,0;5.2183,.6237,0;6.0322,.3278,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.6455,-1.4734,0;.3676,-2.5033,0;1.3676,-2.5037,0;.8674,-3.0035,0;5.4583,-1.7864,0;6.2241,-1.1433,0;6.1627,-1.8477,0;1.1177,-.9316,0;.6196,-.0645,0;.4351,-.7471,0;

Duplicates ChEBI190005_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	KUFXJZXMWHNCEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	2.74
logP	4.0483
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.26908
PM7_Total_Energy_ev	-2435.14234
PM7_Electronic_Energy_ev	-17699.48404
PM7_Dipole_Debye	3.53066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	260.62
PM7_COSMO_Volue_cubic_ang	302.15
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.342899667290497
OPENEYE_Name	(4~{a}~{S},7~{R})-7-isopropenyl-1,4~{a}-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILES	C1(=C2CC(CCC2(CCC1=O)C)C(=C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C
InChI	1/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3
InChI_3D	1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1
AuxInfo	1/0/N:4,14,13,15,9,7,10,8,6,5,1,11,2,3,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;s7;;s9;s5s6s9;s2s8s10;s1;s5;s12;d3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;1.7371,-1.0057,0;0,-1.0057,0;5.5398,.2408,0;5.1981,-.699,0;2.6038,-1.5046,0;;.8679,.5078,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;1.7358,0,0;.8676,-2.5035,0;5.8412,-1.4648,0;.8687,-.4981,0;-.8653,-1.5069,0;5.2183,.6237,0;6.0322,.3278,0;2.925,-1.8878,0;2.2825,-1.8877,0;-.4922,-.0878,0;-.1728,.4692,0;.5458,.8902,0;1.19,.8902,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.6455,-1.4734,0;.3676,-2.5033,0;1.3676,-2.5037,0;.8674,-3.0035,0;5.4583,-1.7864,0;6.2241,-1.1433,0;6.1627,-1.8477,0;1.1177,-.9316,0;.6196,-.0645,0;.4351,-.7471,0;
Duplicates	ChEBI190005_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190005_s0.sdf