CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48699_s0 (14093)

Formula C₁₇H₂₈O

MW 248.41

InChIKey OKPMYXNNCIXWPF-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 -70.57537

PM7_Total_Energy_ev -2762.13297

PM7_Electronic_Energy_ev -22013.02655

PM7_Dipole_Debye 2.09857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev 1.372

PM7_COSMO_Area_square_ang 296.24

PM7_COSMO_Volue_cubic_ang 356.08

PM7_Electron_Affinity_ev -1.372

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -3.813

PM7_Electronigativity_ev 3.813

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 1.4020220829315333

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

SMILES C1=C(CC(CC1)C(C)(C)O)C2CC=C(C2(C)C)C

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

InChI 1/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3

InChI_3D 1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3/t14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,16,5,1,8,2,6,7,4,3,10,9,11,17,18/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;-.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 ChEBI48699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.sdf

Formula	C₁₇H₂₈O
MW	248.41
InChIKey	OKPMYXNNCIXWPF-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	-70.57537
PM7_Total_Energy_ev	-2762.13297
PM7_Electronic_Energy_ev	-22013.02655
PM7_Dipole_Debye	2.09857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	1.372
PM7_COSMO_Area_square_ang	296.24
PM7_COSMO_Volue_cubic_ang	356.08
PM7_Electron_Affinity_ev	-1.372
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-3.813
PM7_Electronigativity_ev	3.813
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	1.4020220829315333
OPENEYE_Name	2-[(1~{R})-3-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]cyclohex-3-en-1-yl]propan-2-ol
SMILES	C1=C(CC(CC1)C(C)(C)O)C2CC=C(C2(C)C)C
Canonical_SMILES	CC1=CC[C@H](C1(C)C)C1=CCC[C@H](C1)C(O)(C)C
InChI	1/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3
InChI_3D	1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3/t14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,16,5,1,8,2,6,7,4,3,10,9,11,17,18/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s5;s3s6;s7s8;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:;-3.7885,.4275,0;-.8675,.4975,0;-3.9944,-.5525,0;.8675,.4975,0;-2.7928,.5368,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;0,2.0104,0;-3.1258,-1.0482,0;-5.5904,-1.2702,0;-1.8242,-2.2179,0;-3.7112,-1.859,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.8923,2.7045,0;0,-.5,0;-4.1243,.7979,0;1.36,.5838,0;1.0376,.0273,0;-2.3178,.6929,0;-2.8987,1.0255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.0878,-.7842,0;.3221,2.3928,0;-5.3854,-1.7262,0;-5.7955,-.8142,0;-6.0465,-1.4752,0;-1.49,-1.846,0;-2.1584,-2.5898,0;-1.4523,-2.5522,0;-4.1166,-1.5663,0;-3.3058,-2.1516,0;-4.0039,-2.2643,0;-.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	ChEBI48699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48699_s0.sdf