CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188366_s0 (102696)

Formula C₁₃H₂₀O

MW 192.3

InChIKey DUPDJVDPPBFBPL-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 3.48

logP 3.4664

PSA 9.23

MR 60.292

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.64726

PM7_Total_Energy_ev -2161.9

PM7_Electronic_Energy_ev -15309.06878

PM7_Dipole_Debye 1.84158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev 0.393

PM7_COSMO_Area_square_ang 227.94

PM7_COSMO_Volue_cubic_ang 267.02

PM7_Electron_Affinity_ev -0.393

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 9.379

PM7_Global_Hardness_ev 4.6895

PM7_Global_Softness_ev 0.21324234993069624

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -1.172375

PM7_Electrophilicity_ev 1.968217533852223

OPENEYE_Name (2~{R},5~{S})-2,6,6-trimethyl-10-methylene-1-oxaspiro[4.5]dec-8-ene

SMILES C1=CCC(C2(C1=C)CCC(O2)C)(C)C

Canonical_SMILES C[C@@H]1CC[C@@]2(O1)C(=C)C=CCC2(C)C

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

InChI_3D 1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3/t11-,13-/m1/s1

AuxInfo 1/0/N:4,11,12,13,2,1,6,5,7,3,8,10,9,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s6;s3s7;s5s9;s8;s10;s10;s8s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;;1.5163,-.869,0;2.0146,-1.736,0;.5073,.8746,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,.8746,0;3.9474,-2.2115,0;1.2146,2.5984,0;3.1623,1.469,0;2.617,-.8182,0;.2583,-1.3026,0;-.5,-.0007,0;2.5146,-1.737,0;1.7638,-2.1685,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;4.4359,-2.1051,0;3.4589,-2.3179,0;4.0538,-2.7001,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;2.9924,1.9393,0;3.3321,.9988,0;3.6325,1.6389,0;

Duplicates ChEBI188366_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	DUPDJVDPPBFBPL-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	3.48
logP	3.4664
PSA	9.23
MR	60.292
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.64726
PM7_Total_Energy_ev	-2161.9
PM7_Electronic_Energy_ev	-15309.06878
PM7_Dipole_Debye	1.84158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	0.393
PM7_COSMO_Area_square_ang	227.94
PM7_COSMO_Volue_cubic_ang	267.02
PM7_Electron_Affinity_ev	-0.393
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	9.379
PM7_Global_Hardness_ev	4.6895
PM7_Global_Softness_ev	0.21324234993069624
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-1.172375
PM7_Electrophilicity_ev	1.968217533852223
OPENEYE_Name	(2~{R},5~{S})-2,6,6-trimethyl-10-methylene-1-oxaspiro[4.5]dec-8-ene
SMILES	C1=CCC(C2(C1=C)CCC(O2)C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(O1)C(=C)C=CCC2(C)C
InChI	1/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3
InChI_3D	1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3/t11-,13-/m1/s1
AuxInfo	1/0/N:4,11,12,13,2,1,6,5,7,3,8,10,9,14/E:(3,4)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s6;s3s7;s5s9;s8;s10;s10;s8s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.5073,-.869,0;;1.5163,-.869,0;2.0146,-1.736,0;.5073,.8746,0;3.57,.5074,0;2.6088,.8144,0;3.575,-.5016,0;2.0197,-.0049,0;1.5163,.8746,0;3.9474,-2.2115,0;1.2146,2.5984,0;3.1623,1.469,0;2.617,-.8182,0;.2583,-1.3026,0;-.5,-.0007,0;2.5146,-1.737,0;1.7638,-2.1685,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;4.072,-.4469,0;4.4359,-2.1051,0;3.4589,-2.3179,0;4.0538,-2.7001,0;1.7071,2.6846,0;.7221,2.5122,0;1.1284,3.0909,0;2.9924,1.9393,0;3.3321,.9988,0;3.6325,1.6389,0;
Duplicates	ChEBI188366_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188366_s0.sdf