CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10448 (4744)

Formula C₁₅H₂₂O

MW 218.34

InChIKey ISLOGSAEQNKPGG-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 0

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 2.22

logP 4.0483

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49562

PM7_Total_Energy_ev -2435.3148

PM7_Electronic_Energy_ev -17732.5834

PM7_Dipole_Debye 5.18632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 257.78

PM7_COSMO_Volue_cubic_ang 302.39

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 9.266

PM7_Global_Hardness_ev 4.633

PM7_Global_Softness_ev 0.2158428663932657

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.15825

PM7_Electrophilicity_ev 2.2430909777681847

OPENEYE_Name (5~{R},6~{R})-3-isopropylidene-6,10-dimethyl-spiro[4.5]dec-9-en-8-one

SMILES C1=C(C2(CC(=C(C)C)CC2)C(CC1=O)C)C

Canonical_SMILES O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2

InChI 1/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3

InChI_3D 1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,15,7,9,1,6,8,5,2,10,4,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;s4;s4;s7;s6;s2s8s9s10;s2;s5;s5;s10;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;;3.575,-.5016,0;4.9959,-1.5231,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.9074,-1.1119,0;4.8963,-2.5182,0;1.2146,2.5984,0;-1,-.0014,0;.2583,-1.3026,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;5.7018,-.6561,0;6.113,-1.5676,0;6.3632,-.9062,0;5.3938,-2.568,0;4.3988,-2.4684,0;4.8465,-3.0157,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;

Duplicates ChEBI10448

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	ISLOGSAEQNKPGG-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	0
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	2.22
logP	4.0483
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49562
PM7_Total_Energy_ev	-2435.3148
PM7_Electronic_Energy_ev	-17732.5834
PM7_Dipole_Debye	5.18632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	257.78
PM7_COSMO_Volue_cubic_ang	302.39
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	9.266
PM7_Global_Hardness_ev	4.633
PM7_Global_Softness_ev	0.2158428663932657
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.15825
PM7_Electrophilicity_ev	2.2430909777681847
OPENEYE_Name	(5~{R},6~{R})-3-isopropylidene-6,10-dimethyl-spiro[4.5]dec-9-en-8-one
SMILES	C1=C(C2(CC(=C(C)C)CC2)C(CC1=O)C)C
Canonical_SMILES	O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2
InChI	1/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3
InChI_3D	1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,15,7,9,1,6,8,5,2,10,4,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;s4;s4;s7;s6;s2s8s9s10;s2;s5;s5;s10;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;;3.575,-.5016,0;4.9959,-1.5231,0;.5073,.8746,0;3.57,.5074,0;2.617,-.8182,0;2.6088,.8144,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.9074,-1.1119,0;4.8963,-2.5182,0;1.2146,2.5984,0;-1,-.0014,0;.2583,-1.3026,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;5.7018,-.6561,0;6.113,-1.5676,0;6.3632,-.9062,0;5.3938,-2.568,0;4.3988,-2.4684,0;4.8465,-3.0157,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;
Duplicates	ChEBI10448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10448.sdf