CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179141 (95187)

Formula C₂₅H₄₀O₄

MW 404.59

InChIKey IITULCXNOMOXAH-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 6.5703

PSA 66.76

MR 121.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.08133

PM7_Total_Energy_ev -4794.44793

PM7_Electronic_Energy_ev -44714.78774

PM7_Dipole_Debye 1.88366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 445.13

PM7_COSMO_Volue_cubic_ang 557.15

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -3.9475

PM7_Electronigativity_ev 3.9475

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 1.8425867624453116

OPENEYE_Name (4~{R},8~{S})-11-[(2~{R})-6-hydroxy-2,7,8-trimethyl-chroman-2-yl]-4,8-dimethyl-undecanoic acid

SMILES c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCC(=O)O

Canonical_SMILES C[C@@H](CCC[C@H](CCC(=O)O)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C

InChI 1/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/t17-,18+,25+/m0/s1

AuxInfo 1/1/N:15,14,12,11,13,20,19,23,22,21,18,16,8,17,9,1,25,24,4,3,2,6,7,5,10,28,26,29,27/E:(27,28)/F:15,14,12,11,13,20,19,23,22,21,18,16,8,17,9,1,25,24,4,3,2,6,7,5,10,28,29,26,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;s2;s8;s9;s3;s4;s10;;;s7;s10;s16;s17;;s19;s20;s20;s14s18s22;s15s21s23;d7;s5s10;s6;s7;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;6.9244,-6.7219,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;6.4667,-3.593,0;9.138,-.0063,0;7.1,-5.7375,0;5.2002,.6961,0;7.2756,-4.753,0;6.1847,.5205,0;7.8024,-1.7996,0;7.1691,.3449,0;7.6268,-2.7841,0;7.978,-.8152,0;7.4512,-3.7686,0;8.1536,.1693,0;7.6891,-7.3663,0;2.6052,1.5109,0;-.8653,-.5013,0;5.984,-7.0621,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.5545,-3.1007,0;6.3789,-4.0852,0;5.9745,-3.5052,0;9.0502,-.4986,0;9.2259,.4859,0;9.6303,-.0941,0;7.5922,-5.8253,0;6.6077,-5.6497,0;5.1124,.2039,0;5.288,1.1883,0;7.7678,-4.8408,0;6.7833,-4.6652,0;6.0969,.0283,0;6.2725,1.0127,0;8.2946,-1.8874,0;7.3102,-1.7118,0;7.0813,-.1473,0;7.2569,.8371,0;7.1345,-2.6963,0;8.119,-2.8719,0;8.4702,-.903,0;7.4858,-.7274,0;7.9434,-3.8564,0;8.2414,.6615,0;-.8646,-1.0013,0;5.8962,-7.5543,0;

Duplicates ChEBI179141

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.sdf

Formula	C₂₅H₄₀O₄
MW	404.59
InChIKey	IITULCXNOMOXAH-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	6.5703
PSA	66.76
MR	121.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.08133
PM7_Total_Energy_ev	-4794.44793
PM7_Electronic_Energy_ev	-44714.78774
PM7_Dipole_Debye	1.88366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	445.13
PM7_COSMO_Volue_cubic_ang	557.15
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-3.9475
PM7_Electronigativity_ev	3.9475
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	1.8425867624453116
OPENEYE_Name	(4~{R},8~{S})-11-[(2~{R})-6-hydroxy-2,7,8-trimethyl-chroman-2-yl]-4,8-dimethyl-undecanoic acid
SMILES	c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCC(=O)O
Canonical_SMILES	C[C@@H](CCC[C@H](CCC(=O)O)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C
InChI	1/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/t17-,18+,25+/m0/s1
AuxInfo	1/1/N:15,14,12,11,13,20,19,23,22,21,18,16,8,17,9,1,25,24,4,3,2,6,7,5,10,28,26,29,27/E:(27,28)/F:15,14,12,11,13,20,19,23,22,21,18,16,8,17,9,1,25,24,4,3,2,6,7,5,10,28,29,26,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;s2;s8;s9;s3;s4;s10;;;s7;s10;s16;s17;;s19;s20;s20;s14s18s22;s15s21s23;d7;s5s10;s6;s7;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;6.9244,-6.7219,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;6.4667,-3.593,0;9.138,-.0063,0;7.1,-5.7375,0;5.2002,.6961,0;7.2756,-4.753,0;6.1847,.5205,0;7.8024,-1.7996,0;7.1691,.3449,0;7.6268,-2.7841,0;7.978,-.8152,0;7.4512,-3.7686,0;8.1536,.1693,0;7.6891,-7.3663,0;2.6052,1.5109,0;-.8653,-.5013,0;5.984,-7.0621,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.5545,-3.1007,0;6.3789,-4.0852,0;5.9745,-3.5052,0;9.0502,-.4986,0;9.2259,.4859,0;9.6303,-.0941,0;7.5922,-5.8253,0;6.6077,-5.6497,0;5.1124,.2039,0;5.288,1.1883,0;7.7678,-4.8408,0;6.7833,-4.6652,0;6.0969,.0283,0;6.2725,1.0127,0;8.2946,-1.8874,0;7.3102,-1.7118,0;7.0813,-.1473,0;7.2569,.8371,0;7.1345,-2.6963,0;8.119,-2.8719,0;8.4702,-.903,0;7.4858,-.7274,0;7.9434,-3.8564,0;8.2414,.6615,0;-.8646,-1.0013,0;5.8962,-7.5543,0;
Duplicates	ChEBI179141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179141.sdf