CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06497_p0 (5884)

Formula C₃₃H₄₃N₃O₆

MW 577.72

InChIKey GWNOTCOIYUNTQP-NWSLXUAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 4.7846

PSA 119.41

MR 171.813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.12077

PM7_Total_Energy_ev -6965.14245

PM7_Electronic_Energy_ev -72037.43389

PM7_Dipole_Debye 3.37872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 583.18

PM7_COSMO_Volue_cubic_ang 714.14

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.964785306146999

OPENEYE_Name 4-[4-[[(3~{R})-1-butyl-3-[(~{R})-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid

SMILES c1cc(ccc1C(=O)O)Oc2ccc(cc2)CN3CCC4(C(=O)NC(C(=O)N4CCCC)C(C5CCCCC5)O)CC3

Canonical_SMILES CCCCN1C(=O)[C@H](NC(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)[C@@H](C1CCCCC1)O

InChI 1/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/f/h34,39H

InChI_3D 1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1

AuxInfo 1/1/N:28,30,31,16,17,18,19,20,3,4,1,2,7,8,5,6,21,22,32,23,24,29,10,26,9,12,11,25,33,13,15,14,27,34,36,35,41,37,39,40,38,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(39,40)/F:28,30,31,16,17,18,19,20,3,4,1,2,7,8,5,6,21,22,32,23,24,29,10,26,9,12,11,25,33,13,15,14,27,34,36,35,41,37,40,39,38,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;s17;s18;;;s21;s22;s13;s19s20;s14s21s22;;s10;s28;s30;s31;s25s26;s14s25;s13s27s32;s23s24s29;d13;d14;d15;s15;s33;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s40;s41;/rC:9.9062,-3.2924,0;11.4127,-2.4317,0;6.532,.8501,0;6.5241,-.8849,0;9.4076,-2.4196,0;10.9141,-1.5589,0;7.5372,.8455,0;7.5293,-.8895,0;10.9063,-3.294,0;6.0306,-.0151,0;9.909,-1.5484,0;8.041,-.0243,0;.5079,.8756,0;1.5181,-.87,0;11.4023,-4.1623,0;-3.0156,-4.238,0;-2.0765,-3.8944,0;-3.7864,-3.6008,0;-1.9064,-2.9037,0;-3.6163,-2.6101,0;2.5231,-.87,0;2.5231,.8716,0;3.5231,-.8732,0;3.5307,.8664,0;;-2.6754,-2.2565,0;2.0231,.0024,0;3.8916,4.9901,0;5.0306,-.0106,0;3.3919,4.1239,0;2.8922,3.2577,0;2.3925,2.3915,0;-1.3377,-1.1283,0;.5079,-.87,0;1.5181,.8756,0;4.0306,-.006,0;.0088,1.7421,0;2.0176,-1.7363,0;10.8983,-5.0261,0;12.4023,-4.1669,0;-1.9824,-.3639,0;9.0409,-.0289,0;9.6549,-3.7246,0;11.9127,-2.4348,0;6.2834,1.2839,0;6.2715,-1.3164,0;8.9076,-2.4187,0;11.1674,-1.1278,0;7.7879,1.2781,0;7.776,-1.3244,0;-3.3969,-4.5614,0;-2.7641,-4.6701,0;-1.9884,-4.3866,0;-1.5765,-3.8927,0;-4.2572,-3.4324,0;-4.0336,-4.0355,0;-1.4361,-3.0735,0;-1.6566,-2.4706,0;-3.7073,-2.1185,0;-4.1163,-2.6134,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-.3831,.3213,0;-2.9282,-1.8252,0;3.4585,5.2399,0;4.3247,4.7403,0;4.1414,5.4232,0;5.0283,-.5106,0;5.0329,.4894,0;3.825,3.874,0;2.9588,4.3737,0;3.3253,3.0078,0;2.4591,3.5075,0;2.8256,2.1416,0;1.9594,2.6413,0;-1.0154,-1.5105,0;.2589,-1.3036,0;12.6503,-4.6011,0;-1.8126,.1064,0;

Duplicates DB06497_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.sdf

Formula	C₃₃H₄₃N₃O₆
MW	577.72
InChIKey	GWNOTCOIYUNTQP-NWSLXUAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	4.7846
PSA	119.41
MR	171.813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.12077
PM7_Total_Energy_ev	-6965.14245
PM7_Electronic_Energy_ev	-72037.43389
PM7_Dipole_Debye	3.37872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	583.18
PM7_COSMO_Volue_cubic_ang	714.14
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.964785306146999
OPENEYE_Name	4-[4-[[(3~{R})-1-butyl-3-[(~{R})-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
SMILES	c1cc(ccc1C(=O)O)Oc2ccc(cc2)CN3CCC4(C(=O)NC(C(=O)N4CCCC)C(C5CCCCC5)O)CC3
Canonical_SMILES	CCCCN1C(=O)[C@H](NC(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)[C@@H](C1CCCCC1)O
InChI	1/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/f/h34,39H
InChI_3D	1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
AuxInfo	1/1/N:28,30,31,16,17,18,19,20,3,4,1,2,7,8,5,6,21,22,32,23,24,29,10,26,9,12,11,25,33,13,15,14,27,34,36,35,41,37,39,40,38,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(39,40)/F:28,30,31,16,17,18,19,20,3,4,1,2,7,8,5,6,21,22,32,23,24,29,10,26,9,12,11,25,33,13,15,14,27,34,36,35,41,37,40,39,38,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s16;s16;s17;s18;;;s21;s22;s13;s19s20;s14s21s22;;s10;s28;s30;s31;s25s26;s14s25;s13s27s32;s23s24s29;d13;d14;d15;s15;s33;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s40;s41;/rC:9.9062,-3.2924,0;11.4127,-2.4317,0;6.532,.8501,0;6.5241,-.8849,0;9.4076,-2.4196,0;10.9141,-1.5589,0;7.5372,.8455,0;7.5293,-.8895,0;10.9063,-3.294,0;6.0306,-.0151,0;9.909,-1.5484,0;8.041,-.0243,0;.5079,.8756,0;1.5181,-.87,0;11.4023,-4.1623,0;-3.0156,-4.238,0;-2.0765,-3.8944,0;-3.7864,-3.6008,0;-1.9064,-2.9037,0;-3.6163,-2.6101,0;2.5231,-.87,0;2.5231,.8716,0;3.5231,-.8732,0;3.5307,.8664,0;;-2.6754,-2.2565,0;2.0231,.0024,0;3.8916,4.9901,0;5.0306,-.0106,0;3.3919,4.1239,0;2.8922,3.2577,0;2.3925,2.3915,0;-1.3377,-1.1283,0;.5079,-.87,0;1.5181,.8756,0;4.0306,-.006,0;.0088,1.7421,0;2.0176,-1.7363,0;10.8983,-5.0261,0;12.4023,-4.1669,0;-1.9824,-.3639,0;9.0409,-.0289,0;9.6549,-3.7246,0;11.9127,-2.4348,0;6.2834,1.2839,0;6.2715,-1.3164,0;8.9076,-2.4187,0;11.1674,-1.1278,0;7.7879,1.2781,0;7.776,-1.3244,0;-3.3969,-4.5614,0;-2.7641,-4.6701,0;-1.9884,-4.3866,0;-1.5765,-3.8927,0;-4.2572,-3.4324,0;-4.0336,-4.0355,0;-1.4361,-3.0735,0;-1.6566,-2.4706,0;-3.7073,-2.1185,0;-4.1163,-2.6134,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;-.3831,.3213,0;-2.9282,-1.8252,0;3.4585,5.2399,0;4.3247,4.7403,0;4.1414,5.4232,0;5.0283,-.5106,0;5.0329,.4894,0;3.825,3.874,0;2.9588,4.3737,0;3.3253,3.0078,0;2.4591,3.5075,0;2.8256,2.1416,0;1.9594,2.6413,0;-1.0154,-1.5105,0;.2589,-1.3036,0;12.6503,-4.6011,0;-1.8126,.1064,0;
Duplicates	DB06497_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p0.sdf