CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01723 (1955)

Formula C₃₈H₄₇NO₁₁

MW 693.79

InChIKey XCCRAOPQCACRFC-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.05

logP 5.9229

PSA 139.29

MR 189.779

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.66778

PM7_Total_Energy_ev -8735.0614

PM7_Electronic_Energy_ev -102583.15725

PM7_Dipole_Debye 3.37925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 648.15

PM7_COSMO_Volue_cubic_ang 852.17

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.3074936735682288

OPENEYE_Name 2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)CC

Canonical_SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC

InChI 1/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/f/h40H

InChI_3D 1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,35,22,23,1,2,4,24,33,3,36,5,25,6,7,8,9,34,10,11,12,13,37,26,38,14,15,16,17,21,18,20,19,39,42,43,41,40,44,45,46,47,48,49,50/E:(4,5)(21,22)(33,34)(40,41)(46,47)/F:27,28,29,30,31,32,35,22,23,1,2,4,24,33,3,36,5,25,6,7,8,9,34,10,11,12,13,37,26,38,14,15,16,17,21,18,20,19,39,43,42,41,40,44,45,46,47,48,49,50/E:(4,5)(21,22)(33,34)(46,47)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s9;d4s7;s5;s6d14;s8;d9;d16s17;;;;;s22;s22;s23;s19s24;;;;;;;s10;s21;s27;s33;s12s20s35;s11s36;s20s25s26;d19;d20;d21;s21;s14s28;s15s29;s16s30;s17s31;s18s32;s13s34;s19s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s43;/rC:7.2671,.3576,0;6.2834,.5374,0;5.6857,5.0796,0;7.9159,1.1254,0;5.8656,6.0633,0;3.978,5.3868,0;6.5906,2.2452,0;-1.7291,5.7604,0;-2.5966,4.2579,0;4.7458,4.738,0;5.9419,1.4773,0;-1.7321,4.7604,0;7.5809,2.0731,0;5.0978,6.712,0;4.1501,6.3771,0;-2.5997,6.263,0;-3.4672,4.7605,0;-3.4731,5.7656,0;2.5903,1.1954,0;0,3.7604,0;10.1948,2.4829,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,5.9925,0;6.2196,8.0317,0;3.5633,8.0067,0;-1.7292,7.7605,0;-4.3288,3.2579,0;-4.3391,7.2656,0;4.5702,3.7535,0;9.2106,2.6599,0;-.366,5.1264,0;4.3947,2.7691,0;-.866,4.2604,0;4.2191,1.7846,0;0,2.0104,0;2.9305,.2551,0;.866,4.2604,0;10.8402,3.2467,0;10.5336,1.542,0;5.2777,7.6957,0;3.3863,7.0225,0;-2.5967,7.263,0;-4.3317,4.2579,0;-4.3391,6.2656,0;8.2263,2.8369,0;3.2346,1.9602,0;7.4359,-.1131,0;5.9607,.1555,0;6.0676,4.7569,0;8.4077,1.0354,0;6.3363,6.232,0;3.5081,5.216,0;6.4199,2.7151,0;-1.2958,6.0098,0;-2.5959,3.7579,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.299,6.2425,0;.384,6.4255,0;.567,5.7425,0;6.0515,8.5027,0;6.3876,7.5608,0;6.6905,8.1998,0;4.0554,7.9182,0;3.0712,8.0952,0;3.6518,8.4988,0;-1.4805,7.3267,0;-1.978,8.1942,0;-1.2955,8.0092,0;-3.8288,3.2594,0;-4.8288,3.2564,0;-4.3273,2.7579,0;-4.8391,7.2656,0;-3.8391,7.2656,0;-4.3391,7.7656,0;4.078,3.8413,0;5.0625,3.6658,0;9.2991,3.152,0;9.122,2.1678,0;.067,4.8764,0;-.799,5.3764,0;3.9024,2.8569,0;4.8869,2.6813,0;-1.116,3.8274,0;4.1313,1.2924,0;11.0257,1.4535,0;

Duplicates DB01723

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.sdf

Formula	C₃₈H₄₇NO₁₁
MW	693.79
InChIKey	XCCRAOPQCACRFC-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.05
logP	5.9229
PSA	139.29
MR	189.779
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.66778
PM7_Total_Energy_ev	-8735.0614
PM7_Electronic_Energy_ev	-102583.15725
PM7_Dipole_Debye	3.37925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	648.15
PM7_COSMO_Volue_cubic_ang	852.17
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.3074936735682288
OPENEYE_Name	2-[3-[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)C(CCc2ccc(c(c2)OC)OC)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)CC
Canonical_SMILES	CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
InChI	1/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/f/h40H
InChI_3D	1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,35,22,23,1,2,4,24,33,3,36,5,25,6,7,8,9,34,10,11,12,13,37,26,38,14,15,16,17,21,18,20,19,39,42,43,41,40,44,45,46,47,48,49,50/E:(4,5)(21,22)(33,34)(40,41)(46,47)/F:27,28,29,30,31,32,35,22,23,1,2,4,24,33,3,36,5,25,6,7,8,9,34,10,11,12,13,37,26,38,14,15,16,17,21,18,20,19,39,43,42,41,40,44,45,46,47,48,49,50/E:(4,5)(21,22)(33,34)(46,47)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s3d6;s2d7;d8s9;d4s7;s5;s6d14;s8;d9;d16s17;;;;;s22;s22;s23;s19s24;;;;;;;s10;s21;s27;s33;s12s20s35;s11s36;s20s25s26;d19;d20;d21;s21;s14s28;s15s29;s16s30;s17s31;s18s32;s13s34;s19s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s43;/rC:7.2671,.3576,0;6.2834,.5374,0;5.6857,5.0796,0;7.9159,1.1254,0;5.8656,6.0633,0;3.978,5.3868,0;6.5906,2.2452,0;-1.7291,5.7604,0;-2.5966,4.2579,0;4.7458,4.738,0;5.9419,1.4773,0;-1.7321,4.7604,0;7.5809,2.0731,0;5.0978,6.712,0;4.1501,6.3771,0;-2.5997,6.263,0;-3.4672,4.7605,0;-3.4731,5.7656,0;2.5903,1.1954,0;0,3.7604,0;10.1948,2.4829,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.134,5.9925,0;6.2196,8.0317,0;3.5633,8.0067,0;-1.7292,7.7605,0;-4.3288,3.2579,0;-4.3391,7.2656,0;4.5702,3.7535,0;9.2106,2.6599,0;-.366,5.1264,0;4.3947,2.7691,0;-.866,4.2604,0;4.2191,1.7846,0;0,2.0104,0;2.9305,.2551,0;.866,4.2604,0;10.8402,3.2467,0;10.5336,1.542,0;5.2777,7.6957,0;3.3863,7.0225,0;-2.5967,7.263,0;-4.3317,4.2579,0;-4.3391,6.2656,0;8.2263,2.8369,0;3.2346,1.9602,0;7.4359,-.1131,0;5.9607,.1555,0;6.0676,4.7569,0;8.4077,1.0354,0;6.3363,6.232,0;3.5081,5.216,0;6.4199,2.7151,0;-1.2958,6.0098,0;-2.5959,3.7579,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.299,6.2425,0;.384,6.4255,0;.567,5.7425,0;6.0515,8.5027,0;6.3876,7.5608,0;6.6905,8.1998,0;4.0554,7.9182,0;3.0712,8.0952,0;3.6518,8.4988,0;-1.4805,7.3267,0;-1.978,8.1942,0;-1.2955,8.0092,0;-3.8288,3.2594,0;-4.8288,3.2564,0;-4.3273,2.7579,0;-4.8391,7.2656,0;-3.8391,7.2656,0;-4.3391,7.7656,0;4.078,3.8413,0;5.0625,3.6658,0;9.2991,3.152,0;9.122,2.1678,0;.067,4.8764,0;-.799,5.3764,0;3.9024,2.8569,0;4.8869,2.6813,0;-1.116,3.8274,0;4.1313,1.2924,0;11.0257,1.4535,0;
Duplicates	DB01723
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01723.sdf