CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194088 (107420)

Formula C₁₅H₂₄O

MW 220.35

InChIKey XREXDKYOCZBYJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

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 3.938

PSA 12.53

MR 68.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.61747

PM7_Total_Energy_ev -2461.13711

PM7_Electronic_Energy_ev -18810.18678

PM7_Dipole_Debye 2.20568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev 1.383

PM7_COSMO_Area_square_ang 255.46

PM7_COSMO_Volue_cubic_ang 306.23

PM7_Electron_Affinity_ev -1.383

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 10.546

PM7_Global_Hardness_ev 5.273

PM7_Global_Softness_ev 0.18964536317087047

PM7_Chemical_Potential_ev -3.89

PM7_Electronigativity_ev 3.89

PM7_Back_Donation_Energy_ev -1.31825

PM7_Electrophilicity_ev 1.4348663000189645

OPENEYE_Name (2~{S})-2-[(1~{R},4~{S},5~{S})-1,8-dimethylspiro[4.5]dec-8-en-4-yl]-2-methyl-oxirane

SMILES C1=C(CCC2(C1)C(CCC2C)C3(CO3)C)C

Canonical_SMILES CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2[C@]1(C)OC1

InChI 1/C15H24O/c1-11-6-8-15(9-7-11)12(2)4-5-13(15)14(3)10-16-14/h6,12-13H,4-5,7-10H2,1-3H3

InChI_3D 1S/C15H24O/c1-11-6-8-15(9-7-11)12(2)4-5-13(15)14(3)10-16-14/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13-,14-,15-/m1/s1

AuxInfo 1/0/N:13,14,15,7,6,1,4,3,5,8,2,10,9,12,11,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;;s6;s7;s3s5s9s10;s8s9;s2;s10;s12;s8s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.0806,-.9493,0;5.0571,-.7064,0;3.3765,-.2266,0;5.3296,.2673,0;4.6255,.9901,0;2.2032,1.5045,0;2.9295,2.205,0;;2.6449,.5973,0;3.8201,1.7307,0;3.6443,.737,0;1,0,0;5.7538,-1.4236,0;4.4767,3.3528,0;1.3033,-1.7235,0;.5,.8682,0;3.9437,-1.4302,0;2.9256,-.0105,0;3.0849,-.6327,0;5.7802,.0507,0;5.6214,.6733,0;5.0385,1.272,0;4.419,1.4454,0;1.8956,1.8987,0;1.779,1.2398,0;3.2093,2.6193,0;2.5467,2.5266,0;-.0866,-.4924,0;-.47,.1707,0;2.7655,.1121,0;4.3006,1.5925,0;6.1125,-1.0753,0;6.1022,-1.7823,0;5.3952,-1.772,0;4.0132,3.5404,0;4.9402,3.1652,0;4.6643,3.8163,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;

Duplicates ChEBI194088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	XREXDKYOCZBYJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
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	3.938
PSA	12.53
MR	68.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.61747
PM7_Total_Energy_ev	-2461.13711
PM7_Electronic_Energy_ev	-18810.18678
PM7_Dipole_Debye	2.20568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	1.383
PM7_COSMO_Area_square_ang	255.46
PM7_COSMO_Volue_cubic_ang	306.23
PM7_Electron_Affinity_ev	-1.383
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	10.546
PM7_Global_Hardness_ev	5.273
PM7_Global_Softness_ev	0.18964536317087047
PM7_Chemical_Potential_ev	-3.89
PM7_Electronigativity_ev	3.89
PM7_Back_Donation_Energy_ev	-1.31825
PM7_Electrophilicity_ev	1.4348663000189645
OPENEYE_Name	(2~{S})-2-[(1~{R},4~{S},5~{S})-1,8-dimethylspiro[4.5]dec-8-en-4-yl]-2-methyl-oxirane
SMILES	C1=C(CCC2(C1)C(CCC2C)C3(CO3)C)C
Canonical_SMILES	CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2[C@]1(C)OC1
InChI	1/C15H24O/c1-11-6-8-15(9-7-11)12(2)4-5-13(15)14(3)10-16-14/h6,12-13H,4-5,7-10H2,1-3H3
InChI_3D	1S/C15H24O/c1-11-6-8-15(9-7-11)12(2)4-5-13(15)14(3)10-16-14/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13-,14-,15-/m1/s1
AuxInfo	1/0/N:13,14,15,7,6,1,4,3,5,8,2,10,9,12,11,16/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;;s6;s7;s3s5s9s10;s8s9;s2;s10;s12;s8s12;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.0806,-.9493,0;5.0571,-.7064,0;3.3765,-.2266,0;5.3296,.2673,0;4.6255,.9901,0;2.2032,1.5045,0;2.9295,2.205,0;;2.6449,.5973,0;3.8201,1.7307,0;3.6443,.737,0;1,0,0;5.7538,-1.4236,0;4.4767,3.3528,0;1.3033,-1.7235,0;.5,.8682,0;3.9437,-1.4302,0;2.9256,-.0105,0;3.0849,-.6327,0;5.7802,.0507,0;5.6214,.6733,0;5.0385,1.272,0;4.419,1.4454,0;1.8956,1.8987,0;1.779,1.2398,0;3.2093,2.6193,0;2.5467,2.5266,0;-.0866,-.4924,0;-.47,.1707,0;2.7655,.1121,0;4.3006,1.5925,0;6.1125,-1.0753,0;6.1022,-1.7823,0;5.3952,-1.772,0;4.0132,3.5404,0;4.9402,3.1652,0;4.6643,3.8163,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;
Duplicates	ChEBI194088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194088.sdf