CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01319 (1514)

Formula C₂₅H₃₆N₃O₉PS

MW 585.61

InChIKey MLBVMOWEQCZNCC-MHOQKGKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.93

logP 4.5727

PSA 195.91

MR 144.526

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.96531

PM7_Total_Energy_ev -7128.53412

PM7_Electronic_Energy_ev -72620.78732

PM7_Dipole_Debye 10.78004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 522.64

PM7_COSMO_Volue_cubic_ang 660.4

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 2.4868310517910106

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

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

InChI 1/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/f/h27,30-31H

InChI_3D 1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,29,30,34,35,31,32,33,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31,32)(33,34)/F:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,29,34,35,30,31,32,33,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31)(33,34)/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14s16;;;s10;;;s18s19s21;s20;s22s24;s11;s13s24;s21s22;d13;;;;s15s16;;;s13s17;s25;d30s34s35s37;s12s28d31d32;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;s34;s35;/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;5.1853,-5.085,0;.4831,-5.8259,0;.6937,-3.837,0;.5008,1.5426,0;3.7883,-5.3051,0;4.9652,-3.688,0;.8172,-1.7403,0;3.5682,-3.9081,0;4.3768,-4.4966,0;.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;3.9913,-5.762,0;4.7622,-3.2311,0;

Duplicates DB01319

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.sdf

Formula	C₂₅H₃₆N₃O₉PS
MW	585.61
InChIKey	MLBVMOWEQCZNCC-MHOQKGKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.93
logP	4.5727
PSA	195.91
MR	144.526
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.96531
PM7_Total_Energy_ev	-7128.53412
PM7_Electronic_Energy_ev	-72620.78732
PM7_Dipole_Debye	10.78004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	522.64
PM7_COSMO_Volue_cubic_ang	660.4
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	2.4868310517910106
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-phosphonooxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)OP(=O)(O)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)OP(=O)(O)O)C
InChI	1/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/f/h27,30-31H
InChI_3D	1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,29,30,34,35,31,32,33,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31,32)(33,34)/F:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,17,12,24,25,13,26,27,28,29,34,35,30,31,32,33,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)(30,31)(33,34)/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14s16;;;s10;;;s18s19s21;s20;s22s24;s11;s13s24;s21s22;d13;;;;s15s16;;;s13s17;s25;d30s34s35s37;s12s28d31d32;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;s34;s35;/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;5.1853,-5.085,0;.4831,-5.8259,0;.6937,-3.837,0;.5008,1.5426,0;3.7883,-5.3051,0;4.9652,-3.688,0;.8172,-1.7403,0;3.5682,-3.9081,0;4.3768,-4.4966,0;.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;3.9913,-5.762,0;4.7622,-3.2311,0;
Duplicates	DB01319
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01319.sdf