CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3136 (1040)

Formula C₂₅H₃₀O₄

MW 394.51

InChIKey RAFGELQLHMBRHD-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.8102

PSA 63.6

MR 121.08

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.07762

PM7_Total_Energy_ev -4654.65807

PM7_Electronic_Energy_ev -32972.71378

PM7_Dipole_Debye 4.4563

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 502.49

PM7_COSMO_Volue_cubic_ang 524.02

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 3.3980554081933394

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{Z},18~{E})-20-methoxy-4,8,13,17-tetramethyl-20-oxo-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

SMILES C(=CC=C(C=CC=C(C=CC(=O)OC)C)C)C=C(C=CC=C(C=CC(=O)O)C)C

Canonical_SMILES COC(=O)/C=C/C(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)O)/C)/C)C)/C

InChI 1/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,26,28,27,29/E:(26,27)/F:21,22,23,24,25,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,28,26,27,29/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;s15;s16;s17;s18;;d19;d20;s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;1.5,-6.0622,0;-6,-1.7321,0;2.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-6.5,-2.5981,0;3,-6.9282,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;4.5,-7.7942,0;-6,-3.4641,0;2.5,-7.7942,0;-7.5,-2.5981,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;1.25,-6.4952,0;-6.25,-1.299,0;2.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;4.067,-8.0442,0;4.933,-7.5442,0;4.75,-8.2272,0;-7.75,-3.0311,0;

Duplicates ChEBI3136;ChEBI175964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.sdf

Formula	C₂₅H₃₀O₄
MW	394.51
InChIKey	RAFGELQLHMBRHD-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.8102
PSA	63.6
MR	121.08
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.07762
PM7_Total_Energy_ev	-4654.65807
PM7_Electronic_Energy_ev	-32972.71378
PM7_Dipole_Debye	4.4563
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	502.49
PM7_COSMO_Volue_cubic_ang	524.02
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	3.3980554081933394
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{Z},18~{E})-20-methoxy-4,8,13,17-tetramethyl-20-oxo-icosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
SMILES	C(=CC=C(C=CC=C(C=CC(=O)OC)C)C)C=C(C=CC=C(C=CC(=O)O)C)C
Canonical_SMILES	COC(=O)/C=C/C(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)O)/C)/C)C)/C
InChI	1/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,26,28,27,29/E:(26,27)/F:21,22,23,24,25,1,2,3,4,11,12,5,6,13,14,7,8,9,10,15,16,17,18,19,20,28,26,27,29/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;s1;s2;s3;s4;s5w11;s6w12;s7w13;s8w14;s9;s10;s15;s16;s17;s18;;d19;d20;s19;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;1.5,-6.0622,0;-6,-1.7321,0;2.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-6.5,-2.5981,0;3,-6.9282,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;4.5,-7.7942,0;-6,-3.4641,0;2.5,-7.7942,0;-7.5,-2.5981,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;1.25,-6.4952,0;-6.25,-1.299,0;2.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;4.067,-8.0442,0;4.933,-7.5442,0;4.75,-8.2272,0;-7.75,-3.0311,0;
Duplicates	ChEBI3136;ChEBI175964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3136.sdf