CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9192 (4155)

Formula C₁₅H₂₂O

MW 218.34

InChIKey FGCUSSRGQNHZRW-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 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 3.07

logP 3.9042

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.19766

PM7_Total_Energy_ev -2434.91767

PM7_Electronic_Energy_ev -17762.02404

PM7_Dipole_Debye 4.37736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 260.41

PM7_COSMO_Volue_cubic_ang 304.49

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.431262386119357

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

SMILES C1=C(C2(CCC(C2)C(=C)C)C(CC1=O)C)C

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

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

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

AuxInfo 1/0/N:4,14,13,15,7,8,1,6,9,5,2,11,10,3,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;s7;;s5s7s9;s6;s2s8s9s11;s2;s5;s11;d3;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;;5.8951,1.1451,0;5.3113,.3331,0;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.7226,-.5784,0;1.2146,2.5984,0;-1,-.0014,0;.2583,-1.3026,0;5.6894,1.6008,0;6.3926,1.0953,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;6.1783,-.3727,0;5.2668,-.784,0;5.9282,-1.0341,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;

Duplicates ChEBI9192

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	FGCUSSRGQNHZRW-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	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	3.07
logP	3.9042
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.19766
PM7_Total_Energy_ev	-2434.91767
PM7_Electronic_Energy_ev	-17762.02404
PM7_Dipole_Debye	4.37736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	260.41
PM7_COSMO_Volue_cubic_ang	304.49
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.431262386119357
OPENEYE_Name	(3~{R},5~{S},6~{R})-3-isopropenyl-6,10-dimethyl-spiro[4.5]dec-9-en-8-one
SMILES	C1=C(C2(CCC(C2)C(=C)C)C(CC1=O)C)C
Canonical_SMILES	O=C1C[C@@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C
InChI	1/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3
InChI_3D	1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1
AuxInfo	1/0/N:4,14,13,15,7,8,1,6,9,5,2,11,10,3,12,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s3;;s7;;s5s7s9;s6;s2s8s9s11;s2;s5;s11;d3;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;1.5163,-.869,0;;5.8951,1.1451,0;5.3113,.3331,0;.5073,.8746,0;3.575,-.5016,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;1.5163,.8746,0;2.0197,-.0049,0;2.3883,-2.3863,0;5.7226,-.5784,0;1.2146,2.5984,0;-1,-.0014,0;.2583,-1.3026,0;5.6894,1.6008,0;6.3926,1.0953,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;1.9866,1.0444,0;2.8218,-2.1371,0;2.6375,-2.8198,0;1.9548,-2.6354,0;6.1783,-.3727,0;5.2668,-.784,0;5.9282,-1.0341,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;
Duplicates	ChEBI9192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9192.sdf