CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30986_s0_t0 (9030)

Formula C₁₄H₂₀O₄

MW 252.31

InChIKey MHZVWXOKIRZLCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.0248

PSA 74.6

MR 69.0736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.14135

PM7_Total_Energy_ev -3170.2616

PM7_Electronic_Energy_ev -20457.46416

PM7_Dipole_Debye 6.46622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 299.89

PM7_COSMO_Volue_cubic_ang 323.21

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 9.161

PM7_Global_Hardness_ev 4.5805

PM7_Global_Softness_ev 0.21831677764436197

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.145125

PM7_Electrophilicity_ev 2.516581404868464

OPENEYE_Name (1~{R},3~{R},4~{R},6~{S})-6-[(1~{E},3~{E})-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxo-cyclohexanecarbaldehyde

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

Canonical_SMILES CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)[C@H]1C=O)O

InChI 1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3

InChI_3D 1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1

AuxInfo 1/0/N:12,14,13,5,3,2,4,7,6,10,8,11,1,9,16,18,15,17/rA:38cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;;s1s6;s1;s4s7s8;s7s9;;s5;s12s13;d1;d6;s9;s11;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:.8675,-.4975,0;-2.3671,1.4627,0;-3.3516,1.2871,0;-1.7228,.6979,0;-3.6917,.3468,0;-.5954,-1.6456,0;.8675,1.5129,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.6451,-.18,0;-4.6762,.1712,0;-5.6607,-.0044,0;.8675,-1.4975,0;-1.5798,-1.8212,0;3.4587,.3022,0;2.34,2.6473,0;-2.197,1.9329,0;-3.6737,1.6695,0;-1.8929,.2277,0;-3.3696,-.0356,0;-.2732,-2.028,0;.5454,1.8953,0;1.1896,1.8953,0;-.4925,.0863,0;1.9051,-.4702,0;-.1729,1.4744,0;2.2272,.9174,0;-6.5573,-.6722,0;-6.7329,.3122,0;-7.1374,-.2678,0;-4.5884,-.3211,0;-4.764,.6634,0;-5.7485,.4878,0;-5.5729,-.4966,0;3.7797,-.0811,0;2.8327,2.7322,0;

Duplicates ChEBI30986_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.sdf

Formula	C₁₄H₂₀O₄
MW	252.31
InChIKey	MHZVWXOKIRZLCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.0248
PSA	74.6
MR	69.0736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.14135
PM7_Total_Energy_ev	-3170.2616
PM7_Electronic_Energy_ev	-20457.46416
PM7_Dipole_Debye	6.46622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	299.89
PM7_COSMO_Volue_cubic_ang	323.21
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	9.161
PM7_Global_Hardness_ev	4.5805
PM7_Global_Softness_ev	0.21831677764436197
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.145125
PM7_Electrophilicity_ev	2.516581404868464
OPENEYE_Name	(1~{R},3~{R},4~{R},6~{S})-6-[(1~{E},3~{E})-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxo-cyclohexanecarbaldehyde
SMILES	C1(=O)C(C(CC(C1O)O)C=CC=CCCC)C=O
Canonical_SMILES	CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)[C@H]1C=O)O
InChI	1/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3
InChI_3D	1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1
AuxInfo	1/0/N:12,14,13,5,3,2,4,7,6,10,8,11,1,9,16,18,15,17/rA:38cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;;s1s6;s1;s4s7s8;s7s9;;s5;s12s13;d1;d6;s9;s11;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:.8675,-.4975,0;-2.3671,1.4627,0;-3.3516,1.2871,0;-1.7228,.6979,0;-3.6917,.3468,0;-.5954,-1.6456,0;.8675,1.5129,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.6451,-.18,0;-4.6762,.1712,0;-5.6607,-.0044,0;.8675,-1.4975,0;-1.5798,-1.8212,0;3.4587,.3022,0;2.34,2.6473,0;-2.197,1.9329,0;-3.6737,1.6695,0;-1.8929,.2277,0;-3.3696,-.0356,0;-.2732,-2.028,0;.5454,1.8953,0;1.1896,1.8953,0;-.4925,.0863,0;1.9051,-.4702,0;-.1729,1.4744,0;2.2272,.9174,0;-6.5573,-.6722,0;-6.7329,.3122,0;-7.1374,-.2678,0;-4.5884,-.3211,0;-4.764,.6634,0;-5.7485,.4878,0;-5.5729,-.4966,0;3.7797,-.0811,0;2.8327,2.7322,0;
Duplicates	ChEBI30986_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30986_s0_t0.sdf