CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184238_s0 (98968)

Formula C₁₃H₂₀O

MW 192.3

InChIKey HUXGOQHTDHIKSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.69

logP 3.4664

PSA 9.23

MR 60.292

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.50194

PM7_Total_Energy_ev -2162.03685

PM7_Electronic_Energy_ev -15081.71476

PM7_Dipole_Debye 1.59643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 231.28

PM7_COSMO_Volue_cubic_ang 264.11

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 10.369

PM7_Global_Hardness_ev 5.1845

PM7_Global_Softness_ev 0.19288263091908572

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.296125

PM7_Electrophilicity_ev 1.661360811071463

OPENEYE_Name (2~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-3,6-dihydro-2~{H}-chromene

SMILES C1=CC2(C(=CCC(O2)C)C(C1)(C)C)C

Canonical_SMILES C[C@@H]1CC=C2[C@](O1)(C)C=CCC2(C)C

InChI 1/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3

InChI_3D 1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m1/s1

AuxInfo 1/0/N:10,12,13,11,1,6,3,5,2,7,4,9,8,14/E:(2,3)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s6;s2s4;s4s5;s7;s8;s9;s9;s7s8;s1;s2;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;1.736,-.0012,0;;3.4761,-.0036,0;3.4774,1.0034,0;1.7374,1.0057,0;.868,-.4978,0;3.8219,1.9422,0;1.7389,2.7557,0;1.5095,-1.2649,0;-.2561,-1.8391,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;-.1701,-.4702,0;-.4925,.0863,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;1.2389,2.7561,0;2.2389,2.7553,0;1.7393,3.2557,0;1.126,-1.5857,0;1.8303,-1.6485,0;1.8931,-.9442,0;.1272,-2.1602,0;-.6393,-1.5179,0;-.5772,-2.2223,0;

Duplicates ChEBI184238_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	HUXGOQHTDHIKSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.69
logP	3.4664
PSA	9.23
MR	60.292
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.50194
PM7_Total_Energy_ev	-2162.03685
PM7_Electronic_Energy_ev	-15081.71476
PM7_Dipole_Debye	1.59643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	231.28
PM7_COSMO_Volue_cubic_ang	264.11
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	10.369
PM7_Global_Hardness_ev	5.1845
PM7_Global_Softness_ev	0.19288263091908572
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.296125
PM7_Electrophilicity_ev	1.661360811071463
OPENEYE_Name	(2~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-3,6-dihydro-2~{H}-chromene
SMILES	C1=CC2(C(=CCC(O2)C)C(C1)(C)C)C
Canonical_SMILES	C[C@@H]1CC=C2[C@](O1)(C)C=CCC2(C)C
InChI	1/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3
InChI_3D	1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m1/s1
AuxInfo	1/0/N:10,12,13,11,1,6,3,5,2,7,4,9,8,14/E:(2,3)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s6;s2s4;s4s5;s7;s8;s9;s9;s7s8;s1;s2;s3;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;1.736,-.0012,0;;3.4761,-.0036,0;3.4774,1.0034,0;1.7374,1.0057,0;.868,-.4978,0;3.8219,1.9422,0;1.7389,2.7557,0;1.5095,-1.2649,0;-.2561,-1.8391,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;-.1701,-.4702,0;-.4925,.0863,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;1.2389,2.7561,0;2.2389,2.7553,0;1.7393,3.2557,0;1.126,-1.5857,0;1.8303,-1.6485,0;1.8931,-.9442,0;.1272,-2.1602,0;-.6393,-1.5179,0;-.5772,-2.2223,0;
Duplicates	ChEBI184238_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184238_s0.sdf