CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05403 (5418)

Formula C₃₃H₃₃N₃O₅S₂

MW 615.76

InChIKey WMBUVOLZSWTKMP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.93

logP 7.3068

PSA 134.32

MR 177.413

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.51137

PM7_Total_Energy_ev -6880.07718

PM7_Electronic_Energy_ev -72453.62024

PM7_Dipole_Debye 7.43327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.908

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 578.16

PM7_COSMO_Volue_cubic_ang 699.67

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 7.908

PM7_Energy_Gap_ev 7.106

PM7_Global_Hardness_ev 3.553

PM7_Global_Softness_ev 0.28145229383619474

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -0.88825

PM7_Electrophilicity_ev 2.669015620602308

OPENEYE_Name methyl (15~{S},16~{S},18~{S})-10,23-bis(ethylsulfanylmethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate

SMILES c1cc2c(cc1CSCC)c3c4c(c5c6cc(ccc6n7c5c3n2C8CC(C7(O8)C)C(=O)OOC)CSCC)CNC4=O

Canonical_SMILES CCSCc1ccc2c(c1)c1c3C(=O)NCc3c3c4c1n2[C@@H]1C[C@@H]([C@](O1)(n4c1c3cc(cc1)CSCC)C)C(=O)OOC

InChI 1/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/f/h34H

InChI_3D 1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1

AuxInfo 1/1/N:27,28,26,29,32,33,1,2,3,4,5,6,22,21,30,31,13,14,7,8,12,23,15,16,24,10,9,11,17,18,19,20,25,36,34,35,37,38,41,39,40,42,43/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s7;s8;d9;d10s11;s1d5;s2d6;s3d7;s4d8;s9;s10d17;s11;;s12;;s20s22;s22;s23;s25;;;;s13;s14;s27;s28;s15s17s24;s16s18s25;s19s21;d19;d20;s24s25;s20;s29s40;s30s32;s31s33;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;/rC:;7.6436,-.0172,0;.8115,-.6,0;6.8288,-.6052,0;1.0347,1.4021,0;6.6195,1.395,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;.1116,1.001,0;7.539,.9829,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.1318,-4.3445,0;4.642,2.8377,0;3.3052,-2.6041,0;4.3147,-2.6041,0;2.9933,-1.6439,0;4.6267,-1.6439,0;6.2864,-2.1987,0;-3.1064,3.3768,0;10.7786,3.3292,0;3.9227,-6.3336,0;-.6929,1.595,0;8.3489,1.5695,0;-2.3019,2.7829,0;9.9687,2.7426,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;4.9408,-4.9323,0;3.8099,-1.0505,0;3.2182,-4.7512,0;3.1137,-5.7458,0;-1.4974,2.1889,0;9.1588,2.1561,0;-.4583,-.2,0;8.1,-.2214,0;.7568,-1.097,0;6.8801,-1.1026,0;1.0908,1.8989,0;6.5668,1.8922,0;4.892,3.2707,0;5.0988,2.6343,0;3.3575,-3.1014,0;2.8161,-2.708,0;4.8038,-2.7081,0;2.5166,-1.7946,0;6.4449,-1.7245,0;6.1279,-2.6729,0;6.7606,-2.3572,0;-2.8094,3.7791,0;-3.4034,2.9746,0;-3.5087,3.6738,0;10.4853,3.7342,0;11.0718,2.9243,0;11.1835,3.6225,0;4.2166,-5.929,0;3.6288,-6.7381,0;4.3272,-6.6275,0;-.3959,1.9972,0;-.9899,1.1927,0;8.0556,1.9744,0;8.6422,1.1645,0;-2.5989,2.3806,0;-2.0049,3.1851,0;10.262,2.3377,0;9.6754,3.1476,0;3.8252,3.9311,0;

Duplicates DB05403

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.sdf

Formula	C₃₃H₃₃N₃O₅S₂
MW	615.76
InChIKey	WMBUVOLZSWTKMP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.93
logP	7.3068
PSA	134.32
MR	177.413
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.51137
PM7_Total_Energy_ev	-6880.07718
PM7_Electronic_Energy_ev	-72453.62024
PM7_Dipole_Debye	7.43327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.908
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	578.16
PM7_COSMO_Volue_cubic_ang	699.67
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	7.908
PM7_Energy_Gap_ev	7.106
PM7_Global_Hardness_ev	3.553
PM7_Global_Softness_ev	0.28145229383619474
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-0.88825
PM7_Electrophilicity_ev	2.669015620602308
OPENEYE_Name	methyl (15~{S},16~{S},18~{S})-10,23-bis(ethylsulfanylmethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate
SMILES	c1cc2c(cc1CSCC)c3c4c(c5c6cc(ccc6n7c5c3n2C8CC(C7(O8)C)C(=O)OOC)CSCC)CNC4=O
Canonical_SMILES	CCSCc1ccc2c(c1)c1c3C(=O)NCc3c3c4c1n2[C@@H]1C[C@@H]([C@](O1)(n4c1c3cc(cc1)CSCC)C)C(=O)OOC
InChI	1/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/f/h34H
InChI_3D	1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1
AuxInfo	1/1/N:27,28,26,29,32,33,1,2,3,4,5,6,22,21,30,31,13,14,7,8,12,23,15,16,24,10,9,11,17,18,19,20,25,36,34,35,37,38,41,39,40,42,43/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s7;s8;d9;d10s11;s1d5;s2d6;s3d7;s4d8;s9;s10d17;s11;;s12;;s20s22;s22;s23;s25;;;;s13;s14;s27;s28;s15s17s24;s16s18s25;s19s21;d19;d20;s24s25;s20;s29s40;s30s32;s31s33;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;/rC:;7.6436,-.0172,0;.8115,-.6,0;6.8288,-.6052,0;1.0347,1.4021,0;6.6195,1.395,0;1.8413,.8082,0;5.8108,.8021,0;2.8211,1.0098,0;4.8306,1.0098,0;3.3228,1.8811,0;4.33,1.8775,0;.1116,1.001,0;7.539,.9829,0;1.7297,-.1928,0;5.9155,-.198,0;3.3215,.1348,0;4.3299,.136,0;3.0086,2.8377,0;4.1318,-4.3445,0;4.642,2.8377,0;3.3052,-2.6041,0;4.3147,-2.6041,0;2.9933,-1.6439,0;4.6267,-1.6439,0;6.2864,-2.1987,0;-3.1064,3.3768,0;10.7786,3.3292,0;3.9227,-6.3336,0;-.6929,1.595,0;8.3489,1.5695,0;-2.3019,2.7829,0;9.9687,2.7426,0;2.6913,-.6615,0;4.9666,-.6549,0;3.8252,3.4311,0;2.057,3.1452,0;4.9408,-4.9323,0;3.8099,-1.0505,0;3.2182,-4.7512,0;3.1137,-5.7458,0;-1.4974,2.1889,0;9.1588,2.1561,0;-.4583,-.2,0;8.1,-.2214,0;.7568,-1.097,0;6.8801,-1.1026,0;1.0908,1.8989,0;6.5668,1.8922,0;4.892,3.2707,0;5.0988,2.6343,0;3.3575,-3.1014,0;2.8161,-2.708,0;4.8038,-2.7081,0;2.5166,-1.7946,0;6.4449,-1.7245,0;6.1279,-2.6729,0;6.7606,-2.3572,0;-2.8094,3.7791,0;-3.4034,2.9746,0;-3.5087,3.6738,0;10.4853,3.7342,0;11.0718,2.9243,0;11.1835,3.6225,0;4.2166,-5.929,0;3.6288,-6.7381,0;4.3272,-6.6275,0;-.3959,1.9972,0;-.9899,1.1927,0;8.0556,1.9744,0;8.6422,1.1645,0;-2.5989,2.3806,0;-2.0049,3.1851,0;10.262,2.3377,0;9.6754,3.1476,0;3.8252,3.9311,0;
Duplicates	DB05403
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05403.sdf