CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192996_s0 (106460)

Formula C₁₅H₂₆O

MW 222.37

InChIKey KEBVXBNFLKYWDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

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 3.25

logP 3.92

PSA 20.23

MR 70.4568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.97466

PM7_Total_Energy_ev -2489.93301

PM7_Electronic_Energy_ev -19281.87359

PM7_Dipole_Debye 2.04032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev 1.469

PM7_COSMO_Area_square_ang 262.27

PM7_COSMO_Volue_cubic_ang 315.52

PM7_Electron_Affinity_ev -1.469

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -3.7765

PM7_Electronigativity_ev 3.7765

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 1.3594464064436182

OPENEYE_Name 2-[(2~{R},8~{S},8~{a}~{R})-8,8~{a}-dimethyl-2,3,5,6,7,8-hexahydro-1~{H}-naphthalen-2-yl]propan-2-ol

SMILES C1=C2CCCC(C2(CC(C1)C(C)(C)O)C)C

Canonical_SMILES C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(O)(C)C

InChI 1/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3

InChI_3D 1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3/t11-,13+,15+/m0/s1

AuxInfo 1/0/N:11,13,14,12,5,6,4,1,3,7,9,2,8,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s5;;s3s7;s6;s2s7s9;s9;s10;;;s8s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;.2492,2.8525,0;-.8711,.5067,0;-5.3732,1.6808,0;-6.1821,.5207,0;-5.1976,.6963,0;-5.0221,-.2882,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.8654,1.593,0;-4.8809,1.7685,0;-5.4609,2.173,0;-6.2699,1.013,0;-6.0943,.0285,0;-6.6743,.433,0;-5.4045,-.6103,0;

Duplicates ChEBI192996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	KEBVXBNFLKYWDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
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	3.25
logP	3.92
PSA	20.23
MR	70.4568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.97466
PM7_Total_Energy_ev	-2489.93301
PM7_Electronic_Energy_ev	-19281.87359
PM7_Dipole_Debye	2.04032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	1.469
PM7_COSMO_Area_square_ang	262.27
PM7_COSMO_Volue_cubic_ang	315.52
PM7_Electron_Affinity_ev	-1.469
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-3.7765
PM7_Electronigativity_ev	3.7765
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	1.3594464064436182
OPENEYE_Name	2-[(2~{R},8~{S},8~{a}~{R})-8,8~{a}-dimethyl-2,3,5,6,7,8-hexahydro-1~{H}-naphthalen-2-yl]propan-2-ol
SMILES	C1=C2CCCC(C2(CC(C1)C(C)(C)O)C)C
Canonical_SMILES	C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(O)(C)C
InChI	1/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3
InChI_3D	1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h8,11,13,16H,5-7,9-10H2,1-4H3/t11-,13+,15+/m0/s1
AuxInfo	1/0/N:11,13,14,12,5,6,4,1,3,7,9,2,8,15,10,16/E:(2,3)/rA:42cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s5;;s3s7;s6;s2s7s9;s9;s10;;;s8s13s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.871,-.5011,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.4748,1.0035,0;-.8736,1.5102,0;-1.739,1.0035,0;.2492,2.8525,0;-.8711,.5067,0;-5.3732,1.6808,0;-6.1821,.5207,0;-5.1976,.6963,0;-5.0221,-.2882,0;-2.6071,-1,0;-3.6449,-.4724,0;-3.9673,.0842,0;-.5498,-.8843,0;-1.1923,-.8842,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-2.929,1.8937,0;-2.2848,1.8937,0;-3.6476,1.4727,0;-1.1965,1.892,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-.6227,.9406,0;-.4372,.2583,0;-1.1195,.0728,0;-5.8654,1.593,0;-4.8809,1.7685,0;-5.4609,2.173,0;-6.2699,1.013,0;-6.0943,.0285,0;-6.6743,.433,0;-5.4045,-.6103,0;
Duplicates	ChEBI192996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192996_s0.sdf