CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188810 (2530805)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey XFJNIJPVVCTBGT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.8949

PSA 70.06

MR 123.901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.12867

PM7_Total_Energy_ev -4942.4313

PM7_Electronic_Energy_ev -47726.72498

PM7_Dipole_Debye 3.73278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 457.91

PM7_COSMO_Volue_cubic_ang 572.02

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 1.8220484736582965

OPENEYE_Name 7-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-3,6-dimethyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]heptanoic acid

SMILES C1=C(CC2C=C(C(C(C2C1)CCCCCCC(=O)O)(C3(C(O3)C(C)CC)C)O)C)C

Canonical_SMILES CC[C@H]([C@H]1O[C@]1(C)[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1CCCCCCC(=O)O)CC=C(C2)C)C)C

InChI 1/C26H42O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h13,16,18,20-22,24,29H,6-12,14-15H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H42O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h13,16,18,20-22,24,29H,6-12,14-15H2,1-5H3,(H,27,28)/t18-,20+,21-,22+,24-,25+,26+/m1/s1

AuxInfo 1/1/N:17,14,18,15,16,21,25,24,23,22,20,19,1,6,7,2,3,26,4,8,9,10,5,11,13,12,27,29,30,28/E:(27,28)/F:17,14,18,15,16,21,25,24,23,22,20,19,1,6,7,2,3,26,4,8,9,10,5,11,13,12,29,27,30,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s3;s2s7;s6s8;s9;;s4s10;s11s12;s3;s4;s13;;;s5;s10;s17;s19;s20;s22;s23s24;s11s18s21;d5;s11s13;s5;s12;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:2.6499,4.0708,0;4.1524,1.4658,0;3.6556,4.07,0;3.6506,.5952,0;-3.7727,6.479,0;2.1414,3.2033,0;4.1527,3.2017,0;3.6542,2.3329,0;2.6485,2.335,0;2.1411,1.47,0;;2.6449,.5973,0;1,0,0;4.1575,4.935,0;4.5246,-.9209,0;1.3033,-1.7235,0;-2.143,-.6383,0;-.3466,-1.9697,0;-3.0097,5.8326,0;.8057,2.6011,0;-1.1582,-.8116,0;-2.2466,5.1863,0;.0426,3.2474,0;-1.4835,4.54,0;-.7204,3.8937,0;-.1733,-.9849,0;-4.714,6.1413,0;.5,.8682,0;-3.5945,7.463,0;2.8172,-.3877,0;2.4015,4.5048,0;4.6524,1.4655,0;1.7592,3.5258,0;1.7587,2.8815,0;4.5359,2.8806,0;4.5362,3.5226,0;3.404,2.7659,0;2.8965,1.9009,0;1.7573,1.1495,0;-.47,.1707,0;3.725,5.1859,0;4.5899,4.684,0;4.4084,5.3674,0;4.9577,-.6712,0;4.0914,-1.1706,0;4.7743,-1.3541,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.2297,-1.1307,0;-2.6355,-.5516,0;-2.0564,-.1459,0;.1459,-2.0564,0;-.839,-1.8831,0;-.4332,-2.4622,0;-3.3328,5.4511,0;-2.6865,6.2142,0;1.1289,2.9826,0;.4826,2.2196,0;-1.2448,-1.304,0;-1.0715,-.3191,0;-2.5697,4.8048,0;-1.9234,5.5679,0;.3658,3.6289,0;-.2805,2.8659,0;-1.8067,4.1585,0;-1.1604,4.9216,0;-.3973,4.2753,0;-1.0436,3.5122,0;.3191,-1.0715,0;-3.9761,7.7861,0;3.2868,-.5594,0;

Duplicates CHEMBL5188810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	XFJNIJPVVCTBGT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.8949
PSA	70.06
MR	123.901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.12867
PM7_Total_Energy_ev	-4942.4313
PM7_Electronic_Energy_ev	-47726.72498
PM7_Dipole_Debye	3.73278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	457.91
PM7_COSMO_Volue_cubic_ang	572.02
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	1.8220484736582965
OPENEYE_Name	7-[(1~{S},2~{R},4~{a}~{R},8~{a}~{R})-2-hydroxy-3,6-dimethyl-2-[(2~{S},3~{R})-2-methyl-3-[(1~{R})-1-methylpropyl]oxiran-2-yl]-4~{a},5,8,8~{a}-tetrahydro-1~{H}-naphthalen-1-yl]heptanoic acid
SMILES	C1=C(CC2C=C(C(C(C2C1)CCCCCCC(=O)O)(C3(C(O3)C(C)CC)C)O)C)C
Canonical_SMILES	CC[C@H]([C@H]1O[C@]1(C)[C@]1(O)C(=C[C@H]2[C@H]([C@@H]1CCCCCCC(=O)O)CC=C(C2)C)C)C
InChI	1/C26H42O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h13,16,18,20-22,24,29H,6-12,14-15H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H42O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h13,16,18,20-22,24,29H,6-12,14-15H2,1-5H3,(H,27,28)/t18-,20+,21-,22+,24-,25+,26+/m1/s1
AuxInfo	1/1/N:17,14,18,15,16,21,25,24,23,22,20,19,1,6,7,2,3,26,4,8,9,10,5,11,13,12,27,29,30,28/E:(27,28)/F:17,14,18,15,16,21,25,24,23,22,20,19,1,6,7,2,3,26,4,8,9,10,5,11,13,12,29,27,30,28/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s3;s2s7;s6s8;s9;;s4s10;s11s12;s3;s4;s13;;;s5;s10;s17;s19;s20;s22;s23s24;s11s18s21;d5;s11s13;s5;s12;s1;s2;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;/rC:2.6499,4.0708,0;4.1524,1.4658,0;3.6556,4.07,0;3.6506,.5952,0;-3.7727,6.479,0;2.1414,3.2033,0;4.1527,3.2017,0;3.6542,2.3329,0;2.6485,2.335,0;2.1411,1.47,0;;2.6449,.5973,0;1,0,0;4.1575,4.935,0;4.5246,-.9209,0;1.3033,-1.7235,0;-2.143,-.6383,0;-.3466,-1.9697,0;-3.0097,5.8326,0;.8057,2.6011,0;-1.1582,-.8116,0;-2.2466,5.1863,0;.0426,3.2474,0;-1.4835,4.54,0;-.7204,3.8937,0;-.1733,-.9849,0;-4.714,6.1413,0;.5,.8682,0;-3.5945,7.463,0;2.8172,-.3877,0;2.4015,4.5048,0;4.6524,1.4655,0;1.7592,3.5258,0;1.7587,2.8815,0;4.5359,2.8806,0;4.5362,3.5226,0;3.404,2.7659,0;2.8965,1.9009,0;1.7573,1.1495,0;-.47,.1707,0;3.725,5.1859,0;4.5899,4.684,0;4.4084,5.3674,0;4.9577,-.6712,0;4.0914,-1.1706,0;4.7743,-1.3541,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.2297,-1.1307,0;-2.6355,-.5516,0;-2.0564,-.1459,0;.1459,-2.0564,0;-.839,-1.8831,0;-.4332,-2.4622,0;-3.3328,5.4511,0;-2.6865,6.2142,0;1.1289,2.9826,0;.4826,2.2196,0;-1.2448,-1.304,0;-1.0715,-.3191,0;-2.5697,4.8048,0;-1.9234,5.5679,0;.3658,3.6289,0;-.2805,2.8659,0;-1.8067,4.1585,0;-1.1604,4.9216,0;-.3973,4.2753,0;-1.0436,3.5122,0;.3191,-1.0715,0;-3.9761,7.7861,0;3.2868,-.5594,0;
Duplicates	CHEMBL5188810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188810.sdf