CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11423 (9176)

Formula C₃₄H₅₄O₈

MW 590.8

InChIKey BBMULGJBVDDDNI-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 5.8422

PSA 133.52

MR 166.073

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.63073

PM7_Total_Energy_ev -7270.14024

PM7_Electronic_Energy_ev -89494.6464

PM7_Dipole_Debye 8.75306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 507.48

PM7_COSMO_Volue_cubic_ang 789.63

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.469890955669414

OPENEYE_Name 6-[(3~{R},4~{S},5~{S},7~{R})-7-[(2~{S},3~{S},5~{S})-5-ethyl-5-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid

SMILES c1cc(c(c(c1CCC(C)C(C(C(=O)C(C2C(CC(O2)(C3CCC(C(O3)C)(CC)O)CC)C)CC)C)O)C(=O)O)O)C

Canonical_SMILES CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)O)O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC

InChI 1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/f/h38H

InChI_3D 1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

AuxInfo 1/1/N:23,22,21,25,18,19,24,20,29,28,27,30,2,26,1,9,10,11,33,5,12,32,15,4,31,13,3,34,6,8,14,7,17,16,42,39,36,35,40,41,37,38/E:(38,39)/F:23,22,21,25,18,19,24,20,29,28,27,30,2,26,1,9,10,11,33,5,12,32,15,4,31,13,3,34,6,8,14,7,17,16,42,39,36,40,35,41,37,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;;s9;;s11;s9;s12;;s11s13;s10s15;s5;s12;s15;;;;;;s4;s16s21;s17s22;s23;s26;s8s14s29;s8s24;s25s30;s32s33;d7;d8;s13s15;s14s16;s6;s7;s17;s34;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s39;s40;s41;s42;/rC:-6.0128,8.0341,0;-6.0806,9.0318,0;-7.7435,7.9114,0;-6.8396,7.4717,0;-6.9845,9.4716,0;-7.8206,8.9136,0;-8.5704,7.349,0;-6.4066,1.4873,0;-.8675,.4975,0;;-2.3109,.2353,0;-3.1404,-.3258,0;-.8675,1.5027,0;-3.9319,.2878,0;.8675,1.5027,0;-2.5903,1.1954,0;.8675,.4975,0;-7.0523,10.4693,0;-4.3523,-1.5883,0;1.4725,3.1448,0;-2.7297,3.1906,0;2.8375,.8429,0;-6.3791,-.7486,0;-7.4761,2.4125,0;-7.6205,4.4073,0;-6.7675,6.4743,0;-2.66,2.193,0;1.8525,.6702,0;-5.9429,.1513,0;-6.6953,5.4769,0;-5.5067,1.0511,0;-6.4787,2.4847,0;-6.6231,4.4795,0;-6.5509,3.4821,0;-8.4967,6.3517,0;-7.2342,.9261,0;0,2.0104,0;-3.59,1.2324,0;-8.7198,9.3511,0;-9.4709,7.7838,0;1.4629,-1.1481,0;-5.5535,3.5543,0;-5.5631,7.8153,0;-5.6659,9.3112,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.0751,-.2056,0;-1.8479,.4241,0;-2.8182,-.7082,0;-1.0404,1.9719,0;-4.1956,-.137,0;1.3597,1.4149,0;-6.5534,10.5032,0;-7.5511,10.4354,0;-7.0862,10.9681,0;-4.713,-1.242,0;-3.9916,-1.9345,0;-4.6985,-1.949,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.2309,3.2254,0;-3.2285,3.1557,0;-2.7646,3.6893,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;-6.829,-.5305,0;-5.9291,-.9667,0;-6.5972,-1.1985,0;-7.5122,2.9112,0;-7.44,1.9138,0;-7.9748,2.3764,0;-7.6566,4.906,0;-7.5844,3.9086,0;-8.1192,4.3712,0;-7.2662,6.4382,0;-6.2688,6.5104,0;-2.1612,2.2278,0;-3.1588,2.1581,0;1.7661,1.1627,0;1.9388,.1777,0;-6.3928,.3694,0;-5.493,-.0668,0;-7.194,5.4408,0;-6.1966,5.513,0;-5.2886,1.5011,0;-5.98,2.5208,0;-6.1244,4.5156,0;-7.0496,3.446,0;-8.7551,9.8499,0;-9.8843,7.5026,0;1.9551,-1.2359,0;-5.2729,3.1404,0;

Duplicates DB11423

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.sdf

Formula	C₃₄H₅₄O₈
MW	590.8
InChIKey	BBMULGJBVDDDNI-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	5.8422
PSA	133.52
MR	166.073
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.63073
PM7_Total_Energy_ev	-7270.14024
PM7_Electronic_Energy_ev	-89494.6464
PM7_Dipole_Debye	8.75306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	507.48
PM7_COSMO_Volue_cubic_ang	789.63
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.469890955669414
OPENEYE_Name	6-[(3~{R},4~{S},5~{S},7~{R})-7-[(2~{S},3~{S},5~{S})-5-ethyl-5-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-4-hydroxy-3,5-dimethyl-6-oxo-nonyl]-2-hydroxy-3-methyl-benzoic acid
SMILES	c1cc(c(c(c1CCC(C)C(C(C(=O)C(C2C(CC(O2)(C3CCC(C(O3)C)(CC)O)CC)C)CC)C)O)C(=O)O)O)C
Canonical_SMILES	CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)O)O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC
InChI	1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/f/h38H
InChI_3D	1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1
AuxInfo	1/1/N:23,22,21,25,18,19,24,20,29,28,27,30,2,26,1,9,10,11,33,5,12,32,15,4,31,13,3,34,6,8,14,7,17,16,42,39,36,35,40,41,37,38/E:(38,39)/F:23,22,21,25,18,19,24,20,29,28,27,30,2,26,1,9,10,11,33,5,12,32,15,4,31,13,3,34,6,8,14,7,17,16,42,39,36,40,35,41,37,38/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;;s9;;s11;s9;s12;;s11s13;s10s15;s5;s12;s15;;;;;;s4;s16s21;s17s22;s23;s26;s8s14s29;s8s24;s25s30;s32s33;d7;d8;s13s15;s14s16;s6;s7;s17;s34;s1;s2;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s39;s40;s41;s42;/rC:-6.0128,8.0341,0;-6.0806,9.0318,0;-7.7435,7.9114,0;-6.8396,7.4717,0;-6.9845,9.4716,0;-7.8206,8.9136,0;-8.5704,7.349,0;-6.4066,1.4873,0;-.8675,.4975,0;;-2.3109,.2353,0;-3.1404,-.3258,0;-.8675,1.5027,0;-3.9319,.2878,0;.8675,1.5027,0;-2.5903,1.1954,0;.8675,.4975,0;-7.0523,10.4693,0;-4.3523,-1.5883,0;1.4725,3.1448,0;-2.7297,3.1906,0;2.8375,.8429,0;-6.3791,-.7486,0;-7.4761,2.4125,0;-7.6205,4.4073,0;-6.7675,6.4743,0;-2.66,2.193,0;1.8525,.6702,0;-5.9429,.1513,0;-6.6953,5.4769,0;-5.5067,1.0511,0;-6.4787,2.4847,0;-6.6231,4.4795,0;-6.5509,3.4821,0;-8.4967,6.3517,0;-7.2342,.9261,0;0,2.0104,0;-3.59,1.2324,0;-8.7198,9.3511,0;-9.4709,7.7838,0;1.4629,-1.1481,0;-5.5535,3.5543,0;-5.5631,7.8153,0;-5.6659,9.3112,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.0751,-.2056,0;-1.8479,.4241,0;-2.8182,-.7082,0;-1.0404,1.9719,0;-4.1956,-.137,0;1.3597,1.4149,0;-6.5534,10.5032,0;-7.5511,10.4354,0;-7.0862,10.9681,0;-4.713,-1.242,0;-3.9916,-1.9345,0;-4.6985,-1.949,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.2309,3.2254,0;-3.2285,3.1557,0;-2.7646,3.6893,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;-6.829,-.5305,0;-5.9291,-.9667,0;-6.5972,-1.1985,0;-7.5122,2.9112,0;-7.44,1.9138,0;-7.9748,2.3764,0;-7.6566,4.906,0;-7.5844,3.9086,0;-8.1192,4.3712,0;-7.2662,6.4382,0;-6.2688,6.5104,0;-2.1612,2.2278,0;-3.1588,2.1581,0;1.7661,1.1627,0;1.9388,.1777,0;-6.3928,.3694,0;-5.493,-.0668,0;-7.194,5.4408,0;-6.1966,5.513,0;-5.2886,1.5011,0;-5.98,2.5208,0;-6.1244,4.5156,0;-7.0496,3.446,0;-8.7551,9.8499,0;-9.8843,7.5026,0;1.9551,-1.2359,0;-5.2729,3.1404,0;
Duplicates	DB11423
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11423.sdf