CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00701 (777)

Formula C₂₅H₃₅N₃O₆S

MW 505.63

InChIKey YMARZQAQMVYCKC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.28

logP 4.4557

PSA 139.57

MR 133.616

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.89741

PM7_Total_Energy_ev -6050.66885

PM7_Electronic_Energy_ev -59338.87322

PM7_Dipole_Debye 10.45715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 501.39

PM7_COSMO_Volue_cubic_ang 604.35

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.3769105347349178

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)O)NC(=O)OC3CCOC3

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C

InChI 1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,33,29,30,31,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14s16;;;s10;;;s18s19s21;s20;s22s24;s11;s13s24;s21s22;d13;;;s15s16;s25;s13s17;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s33;/rC:5.708,.7314,0;4.7138,.8397,0;6.1167,-.1813,0;4.1223,.0269,0;5.5252,-.994,0;-2.0019,-5.4294,0;-1.8192,-3.7041,0;-1.0023,-5.5353,0;-.8196,-3.81,0;4.525,-.894,0;-2.4053,-4.5144,0;-.406,-4.7261,0;1.6257,-2.3287,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.481,-7.1705,0;2.8008,-7.6784,0;3.9366,-1.7026,0;1.9888,-5.8506,0;2.1713,-4.1282,0;2.3948,-6.7645,0;3.3481,-2.5111,0;2.7597,-3.3197,0;-3.3997,-4.409,0;2.5396,-1.9227,0;1.5828,-4.9368,0;1.5204,-3.3231,0;.4831,-5.8259,0;.6937,-3.837,0;.5008,1.5426,0;3.5682,-3.9081,0;.8172,-1.7403,0;.5884,-4.8314,0;6.0022,1.1357,0;4.5115,1.2969,0;6.614,-.2332,0;3.6253,.081,0;5.7295,-1.4504,0;-2.2967,-5.8333,0;-2.0228,-3.2474,0;-.8006,-5.9928,0;-.5265,-3.4048,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.278,-6.7136,0;1.024,-7.3735,0;1.684,-7.6275,0;3.2578,-7.4754,0;2.3439,-7.8814,0;3.0038,-8.1353,0;3.5323,-1.4084,0;4.3408,-1.9968,0;2.4458,-5.6476,0;1.5319,-6.0536,0;1.767,-3.834,0;2.5755,-4.4224,0;2.8518,-6.5615,0;3.7524,-2.8054,0;2.3554,-3.0255,0;-3.6027,-3.9521,0;-3.6939,-4.8133,0;2.5923,-1.4255,0;3.5156,-4.4053,0;

Duplicates DB00701

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.sdf

Formula	C₂₅H₃₅N₃O₆S
MW	505.63
InChIKey	YMARZQAQMVYCKC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.28
logP	4.4557
PSA	139.57
MR	133.616
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.89741
PM7_Total_Energy_ev	-6050.66885
PM7_Electronic_Energy_ev	-59338.87322
PM7_Dipole_Debye	10.45715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	501.39
PM7_COSMO_Volue_cubic_ang	604.35
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.3769105347349178
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)O)NC(=O)OC3CCOC3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C
InChI	1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,33,29,30,31,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14s16;;;s10;;;s18s19s21;s20;s22s24;s11;s13s24;s21s22;d13;;;s15s16;s25;s13s17;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s33;/rC:5.708,.7314,0;4.7138,.8397,0;6.1167,-.1813,0;4.1223,.0269,0;5.5252,-.994,0;-2.0019,-5.4294,0;-1.8192,-3.7041,0;-1.0023,-5.5353,0;-.8196,-3.81,0;4.525,-.894,0;-2.4053,-4.5144,0;-.406,-4.7261,0;1.6257,-2.3287,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.481,-7.1705,0;2.8008,-7.6784,0;3.9366,-1.7026,0;1.9888,-5.8506,0;2.1713,-4.1282,0;2.3948,-6.7645,0;3.3481,-2.5111,0;2.7597,-3.3197,0;-3.3997,-4.409,0;2.5396,-1.9227,0;1.5828,-4.9368,0;1.5204,-3.3231,0;.4831,-5.8259,0;.6937,-3.837,0;.5008,1.5426,0;3.5682,-3.9081,0;.8172,-1.7403,0;.5884,-4.8314,0;6.0022,1.1357,0;4.5115,1.2969,0;6.614,-.2332,0;3.6253,.081,0;5.7295,-1.4504,0;-2.2967,-5.8333,0;-2.0228,-3.2474,0;-.8006,-5.9928,0;-.5265,-3.4048,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.278,-6.7136,0;1.024,-7.3735,0;1.684,-7.6275,0;3.2578,-7.4754,0;2.3439,-7.8814,0;3.0038,-8.1353,0;3.5323,-1.4084,0;4.3408,-1.9968,0;2.4458,-5.6476,0;1.5319,-6.0536,0;1.767,-3.834,0;2.5755,-4.4224,0;2.8518,-6.5615,0;3.7524,-2.8054,0;2.3554,-3.0255,0;-3.6027,-3.9521,0;-3.6939,-4.8133,0;2.5923,-1.4255,0;3.5156,-4.4053,0;
Duplicates	DB00701
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00701.sdf