CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181305_s0 (96910)

Formula C₁₄H₂₂O₄

MW 254.33

InChIKey MPOXQBRZHHNMER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.8182

PSA 77.76

MR 70.0354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.47061

PM7_Total_Energy_ev -3197.51913

PM7_Electronic_Energy_ev -21438.71466

PM7_Dipole_Debye 5.7831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 302.18

PM7_COSMO_Volue_cubic_ang 329.67

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.343500953055223

OPENEYE_Name (2~{R},3~{R},5~{R},6~{R})-5-[(1~{E},3~{E})-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexanone

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

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

InChI 1/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3

InChI_3D 1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+/t10-,11-,12+,14+/m0/s1

AuxInfo 1/0/N:11,14,12,5,3,2,4,6,13,9,7,10,1,8,18,17,15,16/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;s1;s1;s4s6s7;s6s8;;s5;s7;s11s12;d1;s8;s10;s13;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:.8675,-.4975,0;-2.3671,1.4627,0;-3.3516,1.2871,0;-1.7228,.6979,0;-3.6917,.3468,0;.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;-.5954,-1.6456,0;-5.6607,-.0044,0;.8675,-1.4975,0;3.4587,.3022,0;2.34,2.6473,0;-.9356,-2.586,0;-2.197,1.9329,0;-3.6737,1.6695,0;-1.8929,.2277,0;-3.3696,-.0356,0;.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;-.1252,-1.8157,0;-1.0655,-1.4755,0;-5.7485,.4878,0;-5.5729,-.4966,0;3.7797,-.0811,0;2.8327,2.7322,0;-.6134,-2.9684,0;

Duplicates ChEBI181305_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.sdf

Formula	C₁₄H₂₂O₄
MW	254.33
InChIKey	MPOXQBRZHHNMER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.8182
PSA	77.76
MR	70.0354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.47061
PM7_Total_Energy_ev	-3197.51913
PM7_Electronic_Energy_ev	-21438.71466
PM7_Dipole_Debye	5.7831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	302.18
PM7_COSMO_Volue_cubic_ang	329.67
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.343500953055223
OPENEYE_Name	(2~{R},3~{R},5~{R},6~{R})-5-[(1~{E},3~{E})-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexanone
SMILES	C1(=O)C(C(CC(C1O)O)C=CC=CCCC)CO
Canonical_SMILES	CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@H](C(=O)[C@H]1CO)O
InChI	1/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3
InChI_3D	1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+/t10-,11-,12+,14+/m0/s1
AuxInfo	1/0/N:11,14,12,5,3,2,4,6,13,9,7,10,1,8,18,17,15,16/rA:40cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;w3;;s1;s1;s4s6s7;s6s8;;s5;s7;s11s12;d1;s8;s10;s13;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;/rC:.8675,-.4975,0;-2.3671,1.4627,0;-3.3516,1.2871,0;-1.7228,.6979,0;-3.6917,.3468,0;.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;-.5954,-1.6456,0;-5.6607,-.0044,0;.8675,-1.4975,0;3.4587,.3022,0;2.34,2.6473,0;-.9356,-2.586,0;-2.197,1.9329,0;-3.6737,1.6695,0;-1.8929,.2277,0;-3.3696,-.0356,0;.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;-.1252,-1.8157,0;-1.0655,-1.4755,0;-5.7485,.4878,0;-5.5729,-.4966,0;3.7797,-.0811,0;2.8327,2.7322,0;-.6134,-2.9684,0;
Duplicates	ChEBI181305_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181305_s0.sdf