CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12730_p0 (10519)

Formula C₄₂H₆₈N₆O₆S

MW 785.1

InChIKey OFDNQWIFNXBECV-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.22

logP 5.9101

PSA 161.65

MR 224.453

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.28798

PM7_Total_Energy_ev -9143.45186

PM7_Electronic_Energy_ev -125963.24839

PM7_Dipole_Debye 6.59995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 710.15

PM7_COSMO_Volue_cubic_ang 1035.43

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.809072814341847

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide

SMILES c1ccc(cc1)CC(c2nccs2)NC(=O)C(C)C(C3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](c1nccs1)Cc1ccccc1)C)OC)OC)C

InChI 1/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/f/h44-45H

InChI_3D 1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:18,22,23,20,21,24,19,26,27,25,29,28,32,1,2,3,14,4,5,15,6,16,7,30,31,39,38,40,34,8,33,17,42,10,36,35,41,37,11,12,9,13,43,45,46,48,47,44,49,50,51,52,54,53,55/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;;;;s14;s14;s15;;;;;;;;;;;;;s8;s10;s18;s9s30;s11s19;s12;s13;s17s34;s20s21s35;s22s23s36;s24s32;s40;s31s41;s6d9;s10s16s17;s11s33;s12s36;s13s25s41;s26s27s35;d10;d11;d12;d13;s28s37;s29s42;s7s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;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;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;/rC:1.0303,5.0754,0;2.0089,4.869,0;.3581,4.3351,0;2.3182,3.9126,0;.6674,3.3787,0;;-.3065,.9519,0;1.6491,3.1626,0;1.3131,.9519,0;5.7626,-.6383,0;3.5502,.099,0;11.9,-2.2055,0;9.902,-.8865,0;5.5573,-3.9621,0;4.5782,-3.7515,0;6.057,-3.096,0;4.4735,-2.7554,0;8.961,2.4873,0;2.9065,-1.1602,0;13.4993,-.6427,0;14.7568,-1.2896,0;9.5603,-3.0963,0;10.8178,-3.7433,0;10.5239,.8881,0;8.2526,-1.4152,0;12.4855,-3.593,0;14.1349,-3.0642,0;2.2628,-2.4195,0;7.0565,1.8768,0;1.9568,2.2111,0;6.7148,-.333,0;9.2663,1.5351,0;2.2646,1.2597,0;3.8579,-.8525,0;12.8523,-1.9002,0;10.2072,-1.8387,0;4.1657,-1.804,0;13.8045,-1.5949,0;10.5125,-2.791,0;9.5716,.5828,0;8.6193,.2775,0;7.6671,-.0278,0;1.0014,0,0;5.392,-2.3487,0;2.5723,.3082,0;11.1595,-1.5335,0;8.9246,-.6747,0;13.1576,-2.8525,0;5.022,.0337,0;4.2203,.8412,0;11.6883,-3.1828,0;10.574,-.146,0;3.2142,-2.1117,0;7.3618,.9245,0;.5007,1.5426,0;.8765,5.5511,0;2.3434,5.2407,0;-.1307,4.4404,0;2.8074,3.8095,0;.3313,3.0085,0;-.2944,-.4041,0;-.7821,1.1062,0;5.4021,-4.4374,0;6.0139,-4.1657,0;4.0782,-3.7511,0;4.5251,-4.2487,0;6.461,-3.3906,0;6.393,-2.7257,0;3.9843,-2.8591,0;8.4849,2.3347,0;9.4372,2.64,0;8.8084,2.9635,0;3.0604,-1.636,0;2.7526,-.6845,0;2.4307,-1.3141,0;13.0231,-.7953,0;13.9754,-.49,0;13.3466,-.1665,0;14.6042,-.8135,0;14.9094,-1.7658,0;15.2329,-1.137,0;9.4076,-2.6202,0;9.7129,-3.5724,0;9.0841,-3.2489,0;10.3417,-3.8959,0;11.2939,-3.5906,0;10.9705,-4.2194,0;10.6765,.412,0;11,1.0407,0;10.3712,1.3642,0;8.6228,-1.7513,0;7.8823,-1.0792,0;7.9166,-1.7855,0;12.1153,-3.257,0;12.8558,-3.929,0;12.1495,-3.9632,0;14.029,-3.5529,0;14.2408,-2.5755,0;14.6236,-3.1701,0;2.4166,-2.8952,0;2.1089,-1.9437,0;1.787,-2.5733,0;7.5326,2.0294,0;6.5804,1.7241,0;6.9039,2.3529,0;2.4325,2.365,0;1.4811,2.0572,0;6.5622,.1431,0;6.8675,-.8092,0;9.7424,1.6877,0;8.7902,1.3824,0;2.7403,1.4135,0;4.3337,-.6986,0;12.6996,-1.4241,0;9.7311,-1.9914,0;4.6414,-1.6501,0;13.9572,-2.071,0;10.9887,-2.6384,0;9.7242,.1067,0;8.4667,.7537,0;7.8197,-.5039,0;2.2373,-.0629,0;11.2654,-1.0448,0;

Duplicates DB12730_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.sdf

Formula	C₄₂H₆₈N₆O₆S
MW	785.1
InChIKey	OFDNQWIFNXBECV-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.22
logP	5.9101
PSA	161.65
MR	224.453
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.28798
PM7_Total_Energy_ev	-9143.45186
PM7_Electronic_Energy_ev	-125963.24839
PM7_Dipole_Debye	6.59995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	710.15
PM7_COSMO_Volue_cubic_ang	1035.43
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.809072814341847
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-thiazol-2-yl-ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide
SMILES	c1ccc(cc1)CC(c2nccs2)NC(=O)C(C)C(C3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](c1nccs1)Cc1ccccc1)C)OC)OC)C
InChI	1/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/f/h44-45H
InChI_3D	1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:18,22,23,20,21,24,19,26,27,25,29,28,32,1,2,3,14,4,5,15,6,16,7,30,31,39,38,40,34,8,33,17,42,10,36,35,41,37,11,12,9,13,43,45,46,48,47,44,49,50,51,52,54,53,55/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;;;;;;s14;s14;s15;;;;;;;;;;;;;s8;s10;s18;s9s30;s11s19;s12;s13;s17s34;s20s21s35;s22s23s36;s24s32;s40;s31s41;s6d9;s10s16s17;s11s33;s12s36;s13s25s41;s26s27s35;d10;d11;d12;d13;s28s37;s29s42;s7s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;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;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s45;s46;/rC:1.0303,5.0754,0;2.0089,4.869,0;.3581,4.3351,0;2.3182,3.9126,0;.6674,3.3787,0;;-.3065,.9519,0;1.6491,3.1626,0;1.3131,.9519,0;5.7626,-.6383,0;3.5502,.099,0;11.9,-2.2055,0;9.902,-.8865,0;5.5573,-3.9621,0;4.5782,-3.7515,0;6.057,-3.096,0;4.4735,-2.7554,0;8.961,2.4873,0;2.9065,-1.1602,0;13.4993,-.6427,0;14.7568,-1.2896,0;9.5603,-3.0963,0;10.8178,-3.7433,0;10.5239,.8881,0;8.2526,-1.4152,0;12.4855,-3.593,0;14.1349,-3.0642,0;2.2628,-2.4195,0;7.0565,1.8768,0;1.9568,2.2111,0;6.7148,-.333,0;9.2663,1.5351,0;2.2646,1.2597,0;3.8579,-.8525,0;12.8523,-1.9002,0;10.2072,-1.8387,0;4.1657,-1.804,0;13.8045,-1.5949,0;10.5125,-2.791,0;9.5716,.5828,0;8.6193,.2775,0;7.6671,-.0278,0;1.0014,0,0;5.392,-2.3487,0;2.5723,.3082,0;11.1595,-1.5335,0;8.9246,-.6747,0;13.1576,-2.8525,0;5.022,.0337,0;4.2203,.8412,0;11.6883,-3.1828,0;10.574,-.146,0;3.2142,-2.1117,0;7.3618,.9245,0;.5007,1.5426,0;.8765,5.5511,0;2.3434,5.2407,0;-.1307,4.4404,0;2.8074,3.8095,0;.3313,3.0085,0;-.2944,-.4041,0;-.7821,1.1062,0;5.4021,-4.4374,0;6.0139,-4.1657,0;4.0782,-3.7511,0;4.5251,-4.2487,0;6.461,-3.3906,0;6.393,-2.7257,0;3.9843,-2.8591,0;8.4849,2.3347,0;9.4372,2.64,0;8.8084,2.9635,0;3.0604,-1.636,0;2.7526,-.6845,0;2.4307,-1.3141,0;13.0231,-.7953,0;13.9754,-.49,0;13.3466,-.1665,0;14.6042,-.8135,0;14.9094,-1.7658,0;15.2329,-1.137,0;9.4076,-2.6202,0;9.7129,-3.5724,0;9.0841,-3.2489,0;10.3417,-3.8959,0;11.2939,-3.5906,0;10.9705,-4.2194,0;10.6765,.412,0;11,1.0407,0;10.3712,1.3642,0;8.6228,-1.7513,0;7.8823,-1.0792,0;7.9166,-1.7855,0;12.1153,-3.257,0;12.8558,-3.929,0;12.1495,-3.9632,0;14.029,-3.5529,0;14.2408,-2.5755,0;14.6236,-3.1701,0;2.4166,-2.8952,0;2.1089,-1.9437,0;1.787,-2.5733,0;7.5326,2.0294,0;6.5804,1.7241,0;6.9039,2.3529,0;2.4325,2.365,0;1.4811,2.0572,0;6.5622,.1431,0;6.8675,-.8092,0;9.7424,1.6877,0;8.7902,1.3824,0;2.7403,1.4135,0;4.3337,-.6986,0;12.6996,-1.4241,0;9.7311,-1.9914,0;4.6414,-1.6501,0;13.9572,-2.071,0;10.9887,-2.6384,0;9.7242,.1067,0;8.4667,.7537,0;7.8197,-.5039,0;2.2373,-.0629,0;11.2654,-1.0448,0;
Duplicates	DB12730_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12730_p0.sdf