CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8244 (3688)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey NEMBFIOCFSUBLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.0265

PSA 40.46

MR 48.9716

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.23781

PM7_Total_Energy_ev -2006.59318

PM7_Electronic_Energy_ev -11667.08448

PM7_Dipole_Debye 2.21524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 198.54

PM7_COSMO_Volue_cubic_ang 220.75

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 2.1699171762501233

OPENEYE_Name (1~{S},4~{R},5~{S})-5-isopropenyl-6-methylene-cyclohex-2-ene-1,4-diol

SMILES C1=CC(C(C(=C)C1O)C(=C)C)O

Canonical_SMILES O[C@H]1C=C[C@H]([C@H](C1=C)C(=C)C)O

InChI 1/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3

InChI_3D 1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1

AuxInfo 1/0/N:5,10,4,1,2,6,3,7,8,9,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1s3;s2;s3s6s8;s6;s7;s8;s1;s2;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;1.7002,3.4159,0;2.34,2.6473,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;3.3255,2.8171,0;-.9845,.8296,0;3.4587,.3022,0;-.4326,-.2506,0;.8675,-.9975,0;.4345,2.7629,0;1.3005,2.7629,0;1.2075,3.331,0;1.8731,3.885,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;3.4104,2.3243,0;3.2406,3.3098,0;3.8182,2.902,0;-1.3066,1.212,0;3.7797,-.0811,0;

Duplicates ChEBI8244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	NEMBFIOCFSUBLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.0265
PSA	40.46
MR	48.9716
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.23781
PM7_Total_Energy_ev	-2006.59318
PM7_Electronic_Energy_ev	-11667.08448
PM7_Dipole_Debye	2.21524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	198.54
PM7_COSMO_Volue_cubic_ang	220.75
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	2.1699171762501233
OPENEYE_Name	(1~{S},4~{R},5~{S})-5-isopropenyl-6-methylene-cyclohex-2-ene-1,4-diol
SMILES	C1=CC(C(C(=C)C1O)C(=C)C)O
Canonical_SMILES	O[C@H]1C=C[C@H]([C@H](C1=C)C(=C)C)O
InChI	1/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3
InChI_3D	1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1
AuxInfo	1/0/N:5,10,4,1,2,6,3,7,8,9,11,12/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1s3;s2;s3s6s8;s6;s7;s8;s1;s2;s4;s4;s5;s5;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;.8675,-.4975,0;.8675,1.5129,0;.8675,2.5129,0;1.7002,3.4159,0;2.34,2.6473,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;3.3255,2.8171,0;-.9845,.8296,0;3.4587,.3022,0;-.4326,-.2506,0;.8675,-.9975,0;.4345,2.7629,0;1.3005,2.7629,0;1.2075,3.331,0;1.8731,3.885,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;3.4104,2.3243,0;3.2406,3.3098,0;3.8182,2.902,0;-1.3066,1.212,0;3.7797,-.0811,0;
Duplicates	ChEBI8244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8244.sdf