CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38238 (12294)

Formula C₁₈H₂₄O₄

MW 304.39

InChIKey FAKIZFXTXMMNRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.8466

PSA 59.67

MR 90.0038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.10877

PM7_Total_Energy_ev -3714.60825

PM7_Electronic_Energy_ev -24980.72566

PM7_Dipole_Debye 6.62459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 376.82

PM7_COSMO_Volue_cubic_ang 393.95

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.244429413239719

OPENEYE_Name 3-(hydroxymethyl)-4-methoxy-6-[(1~{E},7~{E},9~{E})-undeca-1,7,9-trienyl]pyran-2-one

SMILES c1c(c(c(=O)oc1C=CCCCCC=CC=CC)CO)OC

Canonical_SMILES COc1cc(/C=C/CCCC/C=C/C=C/C)oc(=O)c1CO

InChI 1/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3

InChI_3D 1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+

AuxInfo 1/0/N:12,13,10,7,8,11,16,18,17,15,9,6,1,14,4,2,3,5,21,19,22,20/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;w6;w7;w8;s10;;s2;s9;s11;s15;s16s17;d5;s4s5;s14;s3s13;s1;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-8.6691,3.9797,0;-7.8016,3.4823,0;-2.5995,1.4976,0;-9.5336,3.4771,0;-6.937,3.9848,0;-9.5307,2.4771,0;.866,-1.5,0;2.3818,-.3797,0;-3.467,1.995,0;-6.0695,3.4874,0;-4.3345,2.4925,0;-5.202,2.9899,0;1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;0,-1,0;-1.3001,.2469,0;-1.7365,2.5001,0;-8.6705,4.4797,0;-7.8001,2.9823,0;-2.5981,.9976,0;-9.9674,3.7259,0;-6.9385,4.4848,0;-10.0307,2.4757,0;-9.0307,2.4786,0;-9.5292,1.9771,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.6324,.053,0;2.1311,-.8123,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.9533,3.4237,0;-5.4508,2.5562,0;3.6804,-.6316,0;

Duplicates ChEBI38238

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.sdf

Formula	C₁₈H₂₄O₄
MW	304.39
InChIKey	FAKIZFXTXMMNRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.8466
PSA	59.67
MR	90.0038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.10877
PM7_Total_Energy_ev	-3714.60825
PM7_Electronic_Energy_ev	-24980.72566
PM7_Dipole_Debye	6.62459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	376.82
PM7_COSMO_Volue_cubic_ang	393.95
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.244429413239719
OPENEYE_Name	3-(hydroxymethyl)-4-methoxy-6-[(1~{E},7~{E},9~{E})-undeca-1,7,9-trienyl]pyran-2-one
SMILES	c1c(c(c(=O)oc1C=CCCCCC=CC=CC)CO)OC
Canonical_SMILES	COc1cc(/C=C/CCCC/C=C/C=C/C)oc(=O)c1CO
InChI	1/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3
InChI_3D	1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+
AuxInfo	1/0/N:12,13,10,7,8,11,16,18,17,15,9,6,1,14,4,2,3,5,21,19,22,20/rA:46nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;w6;w7;w8;s10;;s2;s9;s11;s15;s16s17;d5;s4s5;s14;s3s13;s1;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-8.6691,3.9797,0;-7.8016,3.4823,0;-2.5995,1.4976,0;-9.5336,3.4771,0;-6.937,3.9848,0;-9.5307,2.4771,0;.866,-1.5,0;2.3818,-.3797,0;-3.467,1.995,0;-6.0695,3.4874,0;-4.3345,2.4925,0;-5.202,2.9899,0;1.735,2.0001,0;0,2.0104,0;3.2471,-.881,0;0,-1,0;-1.3001,.2469,0;-1.7365,2.5001,0;-8.6705,4.4797,0;-7.8001,2.9823,0;-2.5981,.9976,0;-9.9674,3.7259,0;-6.9385,4.4848,0;-10.0307,2.4757,0;-9.0307,2.4786,0;-9.5292,1.9771,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.6324,.053,0;2.1311,-.8123,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-4.9533,3.4237,0;-5.4508,2.5562,0;3.6804,-.6316,0;
Duplicates	ChEBI38238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38238.sdf