CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16261 (12959)

Formula C₃₇H₄₈N₄O₈S₂

MW 740.93

InChIKey XULSCZPZVQIMFM-RXVQBKRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.1

logP 8.1354

PSA 208.05

MR 206.16

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.80644

PM7_Total_Energy_ev -8653.87454

PM7_Electronic_Energy_ev -97067.47021

PM7_Dipole_Debye 2.09189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 707.81

PM7_COSMO_Volue_cubic_ang 885.56

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.601730667020994

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1$l^{6},2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid

SMILES c1ccc(cc1)N2c3cc(c(cc3S(=O)(=O)NC(C2)(CCCC)CCCC)OCC(=O)NC(c4ccc(cc4)O)C(=O)NC(C(=O)O)CC)SC

Canonical_SMILES CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)N1)cc(c(c2)SC)OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC)c1ccc(cc1)O

InChI 1/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/f/h38-39,45H

InChI_3D 1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1

AuxInfo 1/1/N:24,25,26,27,31,32,33,34,35,1,2,3,6,7,4,5,8,9,29,30,10,11,28,22,12,13,15,37,14,16,17,18,19,36,20,21,23,41,40,38,39,47,42,43,44,48,45,46,49,50,51/E:(1,2)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(45,46)(47,48)/F:24,25,26,27,31,32,33,34,35,1,2,3,6,7,4,5,8,9,29,30,10,11,28,22,12,13,15,37,14,16,17,18,19,36,20,21,23,41,40,38,39,47,42,43,48,44,45,46,49,50,51/E:(1,2)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(47,48)/CRV:51.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10;s8d9;s11;s10d16;d11s14;;;;;s22;;;;;s19;s23;s23;s24;s25;s26;s29s31;s30s32;s12s20;s21s33;s23;s13s14s22;s19s36;s20s37;d19;d20;d21;;;s15;s21;s16s28;s17s27;s18s38d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s41;s47;s48;/rC:2.2666,-4.801,0;1.3097,-4.5105,0;3.0006,-4.1218,0;7.9582,5.3498,0;7.9514,3.6148,0;1.0845,-3.5309,0;2.7754,-3.1421,0;8.9634,5.3459,0;8.9566,3.6109,0;3.0837,-1.0052,0;3.0895,1.006,0;7.4573,4.4842,0;1.8162,-2.8417,0;2.2192,-.5026,0;9.4677,4.4764,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;4.8354,2.9945,0;4.7073,4.495,0;2.2107,5.3708,0;.436,-.9143,0;;-3.1317,-2.4884,0;-3.7146,2.9604,0;3.2185,7.3669,0;5.6887,-.5149,0;4.8315,1.9945,0;-.7829,-.6221,0;-1.3685,1.0907,0;-2.3488,-1.8663,0;-2.9326,2.3372,0;3.2146,6.3669,0;-1.5659,-1.2442,0;-2.1506,1.7139,0;5.7073,4.4911,0;3.2107,5.3669,0;.4384,.9159,0;1.4241,-1.1362,0;5.7034,3.4911,0;4.2107,5.363,0;3.9713,3.4979,0;4.2039,3.6309,0;1.7073,4.5067,0;.9967,2.0435,0;2.2129,1.7626,0;10.4677,4.4725,0;1.7141,6.2388,0;4.8276,.9945,0;4.8206,-1.0112,0;1.429,1.1418,0;2.3786,-5.2883,0;.9442,-4.8517,0;3.4784,-4.2691,0;7.7092,5.7834,0;7.6991,3.1831,0;.606,-3.3856,0;3.1424,-2.8026,0;9.2138,5.7786,0;9.2036,3.1762,0;3.0816,-1.5052,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.8207,-2.8799,0;-3.4428,-2.097,0;-3.5232,-2.7995,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;3.7185,7.3649,0;2.7185,7.3688,0;3.2205,7.8669,0;5.9369,-.949,0;5.4406,-.0808,0;6.1228,-.2667,0;5.3315,1.9925,0;4.3315,1.9965,0;-.4719,-1.0136,0;-1.094,-.2306,0;-1.0569,1.4817,0;-1.6802,.6997,0;-2.6598,-1.4749,0;-2.0377,-2.2578,0;-3.2442,1.9462,0;-2.621,2.7282,0;2.7146,6.3688,0;3.7146,6.3649,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.8389,2.1049,0;-2.4622,1.3229,0;5.7092,4.9911,0;3.2087,4.8669,0;.1262,1.3065,0;6.1354,3.2394,0;4.4624,5.795,0;10.7193,4.9045,0;1.2141,6.2407,0;

Duplicates DB16261

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.sdf

Formula	C₃₇H₄₈N₄O₈S₂
MW	740.93
InChIKey	XULSCZPZVQIMFM-RXVQBKRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.1
logP	8.1354
PSA	208.05
MR	206.16
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.80644
PM7_Total_Energy_ev	-8653.87454
PM7_Electronic_Energy_ev	-97067.47021
PM7_Dipole_Debye	2.09189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	707.81
PM7_COSMO_Volue_cubic_ang	885.56
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.601730667020994
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1$l^{6},2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
SMILES	c1ccc(cc1)N2c3cc(c(cc3S(=O)(=O)NC(C2)(CCCC)CCCC)OCC(=O)NC(c4ccc(cc4)O)C(=O)NC(C(=O)O)CC)SC
Canonical_SMILES	CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)N1)cc(c(c2)SC)OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC)c1ccc(cc1)O
InChI	1/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/f/h38-39,45H
InChI_3D	1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
AuxInfo	1/1/N:24,25,26,27,31,32,33,34,35,1,2,3,6,7,4,5,8,9,29,30,10,11,28,22,12,13,15,37,14,16,17,18,19,36,20,21,23,41,40,38,39,47,42,43,44,48,45,46,49,50,51/E:(1,2)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(45,46)(47,48)/F:24,25,26,27,31,32,33,34,35,1,2,3,6,7,4,5,8,9,29,30,10,11,28,22,12,13,15,37,14,16,17,18,19,36,20,21,23,41,40,38,39,47,42,43,48,44,45,46,49,50,51/E:(1,2)(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(47,48)/CRV:51.6/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;d10;s8d9;s11;s10d16;d11s14;;;;;s22;;;;;s19;s23;s23;s24;s25;s26;s29s31;s30s32;s12s20;s21s33;s23;s13s14s22;s19s36;s20s37;d19;d20;d21;;;s15;s21;s16s28;s17s27;s18s38d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s40;s41;s47;s48;/rC:2.2666,-4.801,0;1.3097,-4.5105,0;3.0006,-4.1218,0;7.9582,5.3498,0;7.9514,3.6148,0;1.0845,-3.5309,0;2.7754,-3.1421,0;8.9634,5.3459,0;8.9566,3.6109,0;3.0837,-1.0052,0;3.0895,1.006,0;7.4573,4.4842,0;1.8162,-2.8417,0;2.2192,-.5026,0;9.4677,4.4764,0;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;4.8354,2.9945,0;4.7073,4.495,0;2.2107,5.3708,0;.436,-.9143,0;;-3.1317,-2.4884,0;-3.7146,2.9604,0;3.2185,7.3669,0;5.6887,-.5149,0;4.8315,1.9945,0;-.7829,-.6221,0;-1.3685,1.0907,0;-2.3488,-1.8663,0;-2.9326,2.3372,0;3.2146,6.3669,0;-1.5659,-1.2442,0;-2.1506,1.7139,0;5.7073,4.4911,0;3.2107,5.3669,0;.4384,.9159,0;1.4241,-1.1362,0;5.7034,3.4911,0;4.2107,5.363,0;3.9713,3.4979,0;4.2039,3.6309,0;1.7073,4.5067,0;.9967,2.0435,0;2.2129,1.7626,0;10.4677,4.4725,0;1.7141,6.2388,0;4.8276,.9945,0;4.8206,-1.0112,0;1.429,1.1418,0;2.3786,-5.2883,0;.9442,-4.8517,0;3.4784,-4.2691,0;7.7092,5.7834,0;7.6991,3.1831,0;.606,-3.3856,0;3.1424,-2.8026,0;9.2138,5.7786,0;9.2036,3.1762,0;3.0816,-1.5052,0;3.0903,1.506,0;.4365,-1.4143,0;-.0516,-1.0249,0;-2.8207,-2.8799,0;-3.4428,-2.097,0;-3.5232,-2.7995,0;-3.403,3.3515,0;-4.0262,2.5694,0;-4.1056,3.2721,0;3.7185,7.3649,0;2.7185,7.3688,0;3.2205,7.8669,0;5.9369,-.949,0;5.4406,-.0808,0;6.1228,-.2667,0;5.3315,1.9925,0;4.3315,1.9965,0;-.4719,-1.0136,0;-1.094,-.2306,0;-1.0569,1.4817,0;-1.6802,.6997,0;-2.6598,-1.4749,0;-2.0377,-2.2578,0;-3.2442,1.9462,0;-2.621,2.7282,0;2.7146,6.3688,0;3.7146,6.3649,0;-1.2548,-1.6357,0;-1.8769,-.8528,0;-1.8389,2.1049,0;-2.4622,1.3229,0;5.7092,4.9911,0;3.2087,4.8669,0;.1262,1.3065,0;6.1354,3.2394,0;4.4624,5.795,0;10.7193,4.9045,0;1.2141,6.2407,0;
Duplicates	DB16261
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16261.sdf