CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06497_p7 (5885)

Formula C₃₃H₄₃N₃O₆

MW 577.72

InChIKey GWNOTCOIYUNTQP-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 4.9988

PSA 120.61

MR 172.776

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.60901

PM7_Total_Energy_ev -6962.51413

PM7_Electronic_Energy_ev -79285.69736

PM7_Dipole_Debye 19.1832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 513.56

PM7_COSMO_Volue_cubic_ang 717.81

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 3.616007131842714

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

SMILES c1cc(ccc1C(=O)[O-])Oc2ccc(cc2)C[NH+]3CCC4(C(=O)NC(C(=O)N4CCCC)C(C5CCCCC5)O)CC3

Canonical_SMILES CCCCN1C(=O)[C@H](NC(=O)[C@@]21CC[N@H+](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/h34-35H

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)/p+1/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:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s36;/rC:11.22,1.7359,0;11.8201,3.3638,0;5.9721,2.738,0;7.0818,1.4043,0;10.2768,2.0836,0;10.877,3.7115,0;6.7448,3.3809,0;7.8545,2.0473,0;11.9869,2.3777,0;6.1445,1.753,0;10.1006,3.0731,0;7.6899,3.0388,0;.5079,.8756,0;1.5181,-.87,0;12.9251,2.0318,0;-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;5.3758,1.1133,0;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;13.0947,1.0463,0;13.6938,2.6715,0;-1.9824,-.3639,0;8.4586,3.6785,0;11.3055,1.2432,0;12.2049,3.683,0;5.5027,2.9103,0;7.1659,.9114,0;9.8934,1.7626,0;10.7936,4.2045,0;6.6585,3.8735,0;8.3231,1.8729,0;-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;5.6956,.729,0;5.056,1.4977,0;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;-1.8126,.1064,0;4.412,-.3293,0;

Duplicates DB06497_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.sdf

Formula	C₃₃H₄₃N₃O₆
MW	577.72
InChIKey	GWNOTCOIYUNTQP-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	4.9988
PSA	120.61
MR	172.776
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.60901
PM7_Total_Energy_ev	-6962.51413
PM7_Electronic_Energy_ev	-79285.69736
PM7_Dipole_Debye	19.1832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	513.56
PM7_COSMO_Volue_cubic_ang	717.81
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	3.616007131842714
OPENEYE_Name	4-[4-[[(3~{R})-1-butyl-3-[(~{R})-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4-diaza-9-azoniaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoate
SMILES	c1cc(ccc1C(=O)[O-])Oc2ccc(cc2)C[NH+]3CCC4(C(=O)NC(C(=O)N4CCCC)C(C5CCCCC5)O)CC3
Canonical_SMILES	CCCCN1C(=O)[C@H](NC(=O)[C@@]21CC[N@H+](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/h34-35H
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)/p+1/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:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s36;/rC:11.22,1.7359,0;11.8201,3.3638,0;5.9721,2.738,0;7.0818,1.4043,0;10.2768,2.0836,0;10.877,3.7115,0;6.7448,3.3809,0;7.8545,2.0473,0;11.9869,2.3777,0;6.1445,1.753,0;10.1006,3.0731,0;7.6899,3.0388,0;.5079,.8756,0;1.5181,-.87,0;12.9251,2.0318,0;-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;5.3758,1.1133,0;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;13.0947,1.0463,0;13.6938,2.6715,0;-1.9824,-.3639,0;8.4586,3.6785,0;11.3055,1.2432,0;12.2049,3.683,0;5.5027,2.9103,0;7.1659,.9114,0;9.8934,1.7626,0;10.7936,4.2045,0;6.6585,3.8735,0;8.3231,1.8729,0;-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;5.6956,.729,0;5.056,1.4977,0;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;-1.8126,.1064,0;4.412,-.3293,0;
Duplicates	DB06497_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06497_p7.sdf