CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14714 (11980)

Formula C₂₅H₄₀O₆

MW 436.59

InChIKey XWLXKKNPFMNSFA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.1057

PSA 104.06

MR 122.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.29866

PM7_Total_Energy_ev -5384.41413

PM7_Electronic_Energy_ev -52612.78717

PM7_Dipole_Debye 3.14092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 441.88

PM7_COSMO_Volue_cubic_ang 582.37

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 1.893062096332786

OPENEYE_Name (3~{R},5~{R})-7-[(1~{S},2~{S},6~{R},8~{S},8~{a}~{R})-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid

SMILES C1=CC(C(C2C1=CC(CC2OC(=O)C(C)(C)CC)C)CCC(CC(CC(=O)O)O)O)C

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

InChI 1/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

AuxInfo 1/1/N:15,14,13,16,17,20,2,1,21,19,3,7,22,18,9,8,4,24,23,11,12,5,10,6,25,30,29,26,28,27,31/E:(4,5)(28,29)/F:15,14,13,16,17,20,2,1,21,19,3,7,22,18,9,8,4,24,23,11,12,5,10,6,25,30,29,28,26,27,31/E:(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;s9;;;;s5;s11;s15;s19;;s18s22;s21s22;s6s16s17s20;d5;d6;s5;s23;s24;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s30;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;4.7091,1.6769,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.0724,-2.6483,0;6.6339,3.9779,0;4.5837,3.0855,0;6.1177,1.8023,0;-3.4809,5.6702,0;-.2596,1.8462,0;5.9923,3.2109,0;-.9038,2.611,0;-2.1924,4.1406,0;-2.8366,4.9054,0;-1.5481,3.3758,0;5.3507,2.4439,0;-3.7849,7.3754,0;5.0526,.7377,0;-5.1096,6.2595,0;-2.0718,5.5497,0;-2.3129,2.7316,0;3.724,1.849,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.9672,-.9165,0;1.3022,-.249,0;1.19,.8902,0;2.2783,.8885,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.2431,-3.1183,0;6.2504,4.2987,0;7.0175,3.6571,0;6.9548,4.3614,0;4.2629,2.702,0;4.9045,3.469,0;4.2002,3.4063,0;6.4385,2.1858,0;5.7969,1.4188,0;6.5013,1.4815,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;6.3758,2.8901,0;5.6088,3.5317,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;-3.219,4.5833,0;-1.1657,3.6979,0;-5.4317,6.6419,0;-2.1596,6.0419,0;-2.2251,2.2393,0;

Duplicates DB14714

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.sdf

Formula	C₂₅H₄₀O₆
MW	436.59
InChIKey	XWLXKKNPFMNSFA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.1057
PSA	104.06
MR	122.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.29866
PM7_Total_Energy_ev	-5384.41413
PM7_Electronic_Energy_ev	-52612.78717
PM7_Dipole_Debye	3.14092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	441.88
PM7_COSMO_Volue_cubic_ang	582.37
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	1.893062096332786
OPENEYE_Name	(3~{R},5~{R})-7-[(1~{S},2~{S},6~{R},8~{S},8~{a}~{R})-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
SMILES	C1=CC(C(C2C1=CC(CC2OC(=O)C(C)(C)CC)C)CCC(CC(CC(=O)O)O)O)C
Canonical_SMILES	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)(C)C
InChI	1/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
AuxInfo	1/1/N:15,14,13,16,17,20,2,1,21,19,3,7,22,18,9,8,4,24,23,11,12,5,10,6,25,30,29,26,28,27,31/E:(4,5)(28,29)/F:15,14,13,16,17,20,2,1,21,19,3,7,22,18,9,8,4,24,23,11,12,5,10,6,25,30,29,28,26,27,31/E:(4,5)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;s9;;;;s5;s11;s15;s19;;s18s22;s21s22;s6s16s17s20;d5;d6;s5;s23;s24;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s30;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;4.7091,1.6769,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.0724,-2.6483,0;6.6339,3.9779,0;4.5837,3.0855,0;6.1177,1.8023,0;-3.4809,5.6702,0;-.2596,1.8462,0;5.9923,3.2109,0;-.9038,2.611,0;-2.1924,4.1406,0;-2.8366,4.9054,0;-1.5481,3.3758,0;5.3507,2.4439,0;-3.7849,7.3754,0;5.0526,.7377,0;-5.1096,6.2595,0;-2.0718,5.5497,0;-2.3129,2.7316,0;3.724,1.849,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.9672,-.9165,0;1.3022,-.249,0;1.19,.8902,0;2.2783,.8885,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.2431,-3.1183,0;6.2504,4.2987,0;7.0175,3.6571,0;6.9548,4.3614,0;4.2629,2.702,0;4.9045,3.469,0;4.2002,3.4063,0;6.4385,2.1858,0;5.7969,1.4188,0;6.5013,1.4815,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;6.3758,2.8901,0;5.6088,3.5317,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;-3.219,4.5833,0;-1.1657,3.6979,0;-5.4317,6.6419,0;-2.1596,6.0419,0;-2.2251,2.2393,0;
Duplicates	DB14714
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14714.sdf