CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48696_s0 (14091)

Formula C₁₇H₂₈O

MW 248.41

InChIKey YDECBIMWSQLJGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.4762

PSA 20.23

MR 79.5968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.03826

PM7_Total_Energy_ev -2762.16792

PM7_Electronic_Energy_ev -21709.13261

PM7_Dipole_Debye 1.67733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev 1.348

PM7_COSMO_Area_square_ang 297.37

PM7_COSMO_Volue_cubic_ang 355.23

PM7_Electron_Affinity_ev -1.348

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -3.816

PM7_Electronigativity_ev 3.816

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 1.4099395817195972

OPENEYE_Name 2-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]propan-2-ol

SMILES C1=C(CCC(C1)C(C)(C)O)C2CC=C(C2(C)C)C

Canonical_SMILES CC1=CC[C@H](C1(C)C)C1=CC[C@H](CC1)C(O)(C)C

InChI 1/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3

InChI_3D 1S/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3/t14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,16,2,1,7,5,8,6,4,3,10,9,11,17,18/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;s4s9;s4;s11;s11;;;s10s15s16;s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;

Duplicates ChEBI48696_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.sdf

Formula	C₁₇H₂₈O
MW	248.41
InChIKey	YDECBIMWSQLJGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.4762
PSA	20.23
MR	79.5968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.03826
PM7_Total_Energy_ev	-2762.16792
PM7_Electronic_Energy_ev	-21709.13261
PM7_Dipole_Debye	1.67733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	1.348
PM7_COSMO_Area_square_ang	297.37
PM7_COSMO_Volue_cubic_ang	355.23
PM7_Electron_Affinity_ev	-1.348
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-3.816
PM7_Electronigativity_ev	3.816
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	1.4099395817195972
OPENEYE_Name	2-[(1~{S})-4-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]propan-2-ol
SMILES	C1=C(CCC(C1)C(C)(C)O)C2CC=C(C2(C)C)C
Canonical_SMILES	CC1=CC[C@H](C1(C)C)C1=CC[C@H](CC1)C(O)(C)C
InChI	1/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3
InChI_3D	1S/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3/t14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,16,2,1,7,5,8,6,4,3,10,9,11,17,18/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;s3s6;s5s8;s4s9;s4;s11;s11;;;s10s15s16;s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;-1.4036,-1.8126,0;;-.6588,-2.482,0;-.8675,1.5027,0;-.9991,-.8963,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;.2055,-1.9789,0;-.7611,-3.4768,0;1.8701,-1.439,0;.9197,-3.5765,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.8924,-1.9176,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.8961,-.407,0;-1.475,-.743,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.4973,-.9484,0;.3221,2.3928,0;-.2637,-3.5279,0;-1.2585,-3.4256,0;-.8123,-3.9741,0;2.0244,-1.9146,0;1.7158,-.9634,0;2.3457,-1.2847,0;1.3762,-3.3725,0;1.1238,-4.033,0;.4633,-3.7806,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;
Duplicates	ChEBI48696_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48696_s0.sdf