CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190188 (104279)

Formula C₂₂H₂₈O₄

MW 356.46

InChIKey SJIXRAZKFFPFAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.9163

PSA 70.67

MR 108.463

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.02616

PM7_Total_Energy_ev -4259.4948

PM7_Electronic_Energy_ev -33933.53456

PM7_Dipole_Debye 5.12602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 396.92

PM7_COSMO_Volue_cubic_ang 482.77

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.3330752758801894

OPENEYE_Name 4-hydroxy-6-[(1~{E},3~{E},11~{E},13~{E},15~{E})-17-hydroxyheptadeca-1,3,11,13,15-pentaenyl]pyran-2-one

SMILES c1c(cc(oc1=O)C=CC=CCCCCCCC=CC=CC=CCO)O

Canonical_SMILES OC/C=C/C=C/C=C/CCCCCC/C=C/C=C/c1cc(O)cc(=O)o1

InChI 1/C22H28O4/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-18-20(24)19-22(25)26-21/h5,7,9-16,18-19,23-24H,1-4,6,8,17H2

InChI_3D 1S/C22H28O4/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-18-20(24)19-22(25)26-21/h5,7,9-16,18-19,23-24H,1-4,6,8,17H2/b7-5+,11-9+,12-10+,15-13+,16-14+

AuxInfo 1/0/N:20,22,17,21,14,19,11,16,8,13,9,10,12,7,15,6,18,2,1,3,4,5,26,25,23,24/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;w8;s7;s8;s9;w10;w11;w12;s13;s14;s15;s16;s17;s19;s20s21;d5;s4s5;s3;s18;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;10.4129,7.9746,0;11.2775,7.472,0;2.6054,3.4976,0;9.5454,7.4771,0;12.145,7.9695,0;2.6084,4.4976,0;8.6809,7.9797,0;13.0095,7.4669,0;3.4759,4.995,0;7.8134,7.4822,0;13.877,7.9643,0;4.3434,5.4925,0;6.9459,6.9848,0;5.2109,5.9899,0;6.0784,6.4873,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;14.7445,8.4618,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;10.4144,8.4746,0;11.276,6.972,0;3.0377,3.2463,0;9.5439,6.9771,0;12.1464,8.4694,0;2.1761,4.7489,0;8.6823,8.4797,0;13.008,6.9669,0;3.2272,5.4288,0;3.7246,4.5613,0;8.0621,7.0485,0;7.5647,7.916,0;13.6283,8.3981,0;14.1257,7.5306,0;4.0947,5.9262,0;4.5921,5.0587,0;7.1946,6.551,0;6.6972,7.4185,0;4.9622,6.4237,0;5.4596,5.5562,0;6.3271,6.0536,0;5.8297,6.9211,0;.433,-1.25,0;14.746,8.9618,0;

Duplicates ChEBI190188

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.sdf

Formula	C₂₂H₂₈O₄
MW	356.46
InChIKey	SJIXRAZKFFPFAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.9163
PSA	70.67
MR	108.463
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.02616
PM7_Total_Energy_ev	-4259.4948
PM7_Electronic_Energy_ev	-33933.53456
PM7_Dipole_Debye	5.12602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	396.92
PM7_COSMO_Volue_cubic_ang	482.77
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.3330752758801894
OPENEYE_Name	4-hydroxy-6-[(1~{E},3~{E},11~{E},13~{E},15~{E})-17-hydroxyheptadeca-1,3,11,13,15-pentaenyl]pyran-2-one
SMILES	c1c(cc(oc1=O)C=CC=CCCCCCCC=CC=CC=CCO)O
Canonical_SMILES	OC/C=C/C=C/C=C/CCCCCC/C=C/C=C/c1cc(O)cc(=O)o1
InChI	1/C22H28O4/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-18-20(24)19-22(25)26-21/h5,7,9-16,18-19,23-24H,1-4,6,8,17H2
InChI_3D	1S/C22H28O4/c23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-18-20(24)19-22(25)26-21/h5,7,9-16,18-19,23-24H,1-4,6,8,17H2/b7-5+,11-9+,12-10+,15-13+,16-14+
AuxInfo	1/0/N:20,22,17,21,14,19,11,16,8,13,9,10,12,7,15,6,18,2,1,3,4,5,26,25,23,24/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;w8;s7;s8;s9;w10;w11;w12;s13;s14;s15;s16;s17;s19;s20s21;d5;s4s5;s3;s18;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1.7379,3.0001,0;10.4129,7.9746,0;11.2775,7.472,0;2.6054,3.4976,0;9.5454,7.4771,0;12.145,7.9695,0;2.6084,4.4976,0;8.6809,7.9797,0;13.0095,7.4669,0;3.4759,4.995,0;7.8134,7.4822,0;13.877,7.9643,0;4.3434,5.4925,0;6.9459,6.9848,0;5.2109,5.9899,0;6.0784,6.4873,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;14.7445,8.4618,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,1.7489,0;1.3057,3.2514,0;10.4144,8.4746,0;11.276,6.972,0;3.0377,3.2463,0;9.5439,6.9771,0;12.1464,8.4694,0;2.1761,4.7489,0;8.6823,8.4797,0;13.008,6.9669,0;3.2272,5.4288,0;3.7246,4.5613,0;8.0621,7.0485,0;7.5647,7.916,0;13.6283,8.3981,0;14.1257,7.5306,0;4.0947,5.9262,0;4.5921,5.0587,0;7.1946,6.551,0;6.6972,7.4185,0;4.9622,6.4237,0;5.4596,5.5562,0;6.3271,6.0536,0;5.8297,6.9211,0;.433,-1.25,0;14.746,8.9618,0;
Duplicates	ChEBI190188
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190188.sdf