CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177567_s0 (93829)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey PPGUUDJMTMGALC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3394

PSA 26.3

MR 68.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.10634

PM7_Total_Energy_ev -2757.68945

PM7_Electronic_Energy_ev -21464.75674

PM7_Dipole_Debye 2.78826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 258.89

PM7_COSMO_Volue_cubic_ang 314.18

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 10.263

PM7_Global_Hardness_ev 5.1315

PM7_Global_Softness_ev 0.1948747929455325

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.282875

PM7_Electrophilicity_ev 1.8289541313456104

OPENEYE_Name (1~{S},2~{S},5~{S},8~{S})-1,4,4,8-tetramethyl-12-oxatricyclo[6.3.1.0^{2,5}]dodecan-9-one

SMILES C1(=O)CCC2(C3CC(C3CCC1(O2)C)(C)C)C

Canonical_SMILES O=C1CC[C@@]2(O[C@@]1(C)CC[C@H]1[C@@H]2CC1(C)C)C

InChI 1/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,15,12,4,2,5,3,6,7,8,1,10,11,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;s4;s6s7;s1s5;s6s7;s3s8;s9;s10;s10;s11;d1;s9s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,.6428,0;-.9397,1.6276,0;1.9397,1.6276,0;1.766,.6428,0;.842,3.7753,0;1.4397,2.4936,0;.5,2.8356,0;1,0,0;1.7817,3.4333,0;-.4397,2.4936,0;.658,.9397,0;2.3802,5.0778,0;3.4262,2.8348,0;-.3401,3.4887,0;-.342,-.9397,0;1.0249,-.9997,0;-.9641,.1837,0;-1.2627,.7008,0;-1.3865,1.4032,0;-1.2828,1.9913,0;2.2828,1.9913,0;2.3865,1.4032,0;2.2627,.7008,0;1.9641,.1837,0;.3722,3.9463,0;1.013,4.2452,0;1.1183,2.1106,0;.9532,3.047,0;.1881,.7687,0;1.1278,1.1107,0;.487,1.4095,0;2.8501,4.9068,0;1.9104,5.2488,0;2.5513,5.5476,0;3.2552,2.3649,0;3.5972,3.3046,0;3.896,2.6638,0;-.8376,3.5384,0;-.2903,3.9862,0;.1574,3.4389,0;

Duplicates ChEBI177567_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	PPGUUDJMTMGALC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3394
PSA	26.3
MR	68.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.10634
PM7_Total_Energy_ev	-2757.68945
PM7_Electronic_Energy_ev	-21464.75674
PM7_Dipole_Debye	2.78826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	258.89
PM7_COSMO_Volue_cubic_ang	314.18
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	10.263
PM7_Global_Hardness_ev	5.1315
PM7_Global_Softness_ev	0.1948747929455325
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.282875
PM7_Electrophilicity_ev	1.8289541313456104
OPENEYE_Name	(1~{S},2~{S},5~{S},8~{S})-1,4,4,8-tetramethyl-12-oxatricyclo[6.3.1.0^{2,5}]dodecan-9-one
SMILES	C1(=O)CCC2(C3CC(C3CCC1(O2)C)(C)C)C
Canonical_SMILES	O=C1CC[C@@]2(O[C@@]1(C)CC[C@H]1[C@@H]2CC1(C)C)C
InChI	1/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C15H24O2/c1-13(2)9-11-10(13)5-7-15(4)12(16)6-8-14(11,3)17-15/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,15,12,4,2,5,3,6,7,8,1,10,11,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;s4;s6s7;s1s5;s6s7;s3s8;s9;s10;s10;s11;d1;s9s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.766,.6428,0;-.9397,1.6276,0;1.9397,1.6276,0;1.766,.6428,0;.842,3.7753,0;1.4397,2.4936,0;.5,2.8356,0;1,0,0;1.7817,3.4333,0;-.4397,2.4936,0;.658,.9397,0;2.3802,5.0778,0;3.4262,2.8348,0;-.3401,3.4887,0;-.342,-.9397,0;1.0249,-.9997,0;-.9641,.1837,0;-1.2627,.7008,0;-1.3865,1.4032,0;-1.2828,1.9913,0;2.2828,1.9913,0;2.3865,1.4032,0;2.2627,.7008,0;1.9641,.1837,0;.3722,3.9463,0;1.013,4.2452,0;1.1183,2.1106,0;.9532,3.047,0;.1881,.7687,0;1.1278,1.1107,0;.487,1.4095,0;2.8501,4.9068,0;1.9104,5.2488,0;2.5513,5.5476,0;3.2552,2.3649,0;3.5972,3.3046,0;3.896,2.6638,0;-.8376,3.5384,0;-.2903,3.9862,0;.1574,3.4389,0;
Duplicates	ChEBI177567_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177567_s0.sdf