CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00175 (94)

Formula C₂₃H₃₆O₇

MW 424.53

InChIKey TUZYXOIXSAXUGO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.4404

PSA 124.29

MR 114.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.50566

PM7_Total_Energy_ev -5379.78859

PM7_Electronic_Energy_ev -49271.33707

PM7_Dipole_Debye 5.10205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 435.91

PM7_COSMO_Volue_cubic_ang 549.52

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 2.0814839971550496

OPENEYE_Name (3~{R},5~{R})-7-[(1~{S},2~{S},6~{S},8~{S},8~{a}~{R})-6-hydroxy-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-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)CC)O)CCC(CC(CC(=O)O)O)O)C

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

InChI 1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

AuxInfo 1/1/N:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,24,26,25,30/E:(27,28)/F:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,26,24,25,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;d5;d6;s5;s9;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;1.8097,2.784,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.7621,3.3162,0;2.6164,3.9455,0;-3.4809,5.6702,0;-.2596,1.8462,0;3.7779,3.1388,0;-.9038,2.611,0;-2.1924,4.1406,0;2.7938,2.9614,0;-2.8366,4.9054,0;-1.5481,3.3758,0;-3.7849,7.3754,0;1.1639,3.5476,0;-5.1096,6.2595,0;5.1981,-.699,0;-2.0718,5.5497,0;-2.3129,2.7316,0;1.4712,1.843,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.6455,-1.4734,0;1.3022,-.249,0;1.19,.8902,0;2.922,.8902,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.6734,3.8082,0;4.8508,2.8241,0;5.2541,3.4049,0;3.1085,4.0342,0;2.1243,3.8568,0;2.5277,4.4376,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;3.8666,2.6467,0;3.6892,3.6308,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;2.8825,2.4693,0;-3.219,4.5833,0;-1.1657,3.6979,0;-5.4317,6.6419,0;5.5196,-1.0819,0;-2.1596,6.0419,0;-2.2251,2.2393,0;

Duplicates DB00175

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.sdf

Formula	C₂₃H₃₆O₇
MW	424.53
InChIKey	TUZYXOIXSAXUGO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.4404
PSA	124.29
MR	114.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.50566
PM7_Total_Energy_ev	-5379.78859
PM7_Electronic_Energy_ev	-49271.33707
PM7_Dipole_Debye	5.10205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	435.91
PM7_COSMO_Volue_cubic_ang	549.52
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	2.0814839971550496
OPENEYE_Name	(3~{R},5~{R})-7-[(1~{S},2~{S},6~{S},8~{S},8~{a}~{R})-6-hydroxy-2-methyl-8-[(2~{S})-2-methylbutanoyl]oxy-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)CC)O)CCC(CC(CC(=O)O)O)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
InChI	1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
AuxInfo	1/1/N:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,24,26,25,30/E:(27,28)/F:14,15,13,18,2,1,19,17,3,20,7,16,21,8,4,23,9,22,11,12,5,10,6,29,27,28,26,24,25,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s2;s3s7;s4;s8s10;s7s10;s8;;;s5;s11;s14;s17;;s6s15s18;s16s20;s19s20;d5;d6;s5;s9;s22;s23;s6s12;s1;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s28;s29;/rC:.8679,-1.5035,0;0,-1.0057,0;2.6038,-1.5046,0;1.7371,-1.0057,0;-4.1251,6.435,0;1.8097,2.784,0;3.4735,.0022,0;;3.4748,-1.0035,0;1.7358,0,0;.8679,.5078,0;2.6012,.5067,0;-.9845,-.1755,0;4.7621,3.3162,0;2.6164,3.9455,0;-3.4809,5.6702,0;-.2596,1.8462,0;3.7779,3.1388,0;-.9038,2.611,0;-2.1924,4.1406,0;2.7938,2.9614,0;-2.8366,4.9054,0;-1.5481,3.3758,0;-3.7849,7.3754,0;1.1639,3.5476,0;-5.1096,6.2595,0;5.1981,-.699,0;-2.0718,5.5497,0;-2.3129,2.7316,0;1.4712,1.843,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.6037,-2.0046,0;3.6445,.472,0;3.966,-.0843,0;-.1728,.4692,0;3.6455,-1.4734,0;1.3022,-.249,0;1.19,.8902,0;2.922,.8902,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;4.6734,3.8082,0;4.8508,2.8241,0;5.2541,3.4049,0;3.1085,4.0342,0;2.1243,3.8568,0;2.5277,4.4376,0;-3.0985,5.9924,0;-3.8633,5.3481,0;-.642,1.5241,0;.1228,2.1683,0;3.8666,2.6467,0;3.6892,3.6308,0;-1.2862,2.2889,0;-.5214,2.9331,0;-1.8099,4.4627,0;-2.5748,3.8185,0;2.8825,2.4693,0;-3.219,4.5833,0;-1.1657,3.6979,0;-5.4317,6.6419,0;5.5196,-1.0819,0;-2.1596,6.0419,0;-2.2251,2.2393,0;
Duplicates	DB00175
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00175.sdf