CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04427_p0 (4738)

Formula C₃₃H₄₃N₅O₅S

MW 621.79

InChIKey PPIYQXGSPPWVLJ-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 5.2429

PSA 128.46

MR 178.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.93548

PM7_Total_Energy_ev -7216.78475

PM7_Electronic_Energy_ev -77583.24647

PM7_Dipole_Debye 7.26363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 610.73

PM7_COSMO_Volue_cubic_ang 763.39

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.251818628527506

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[2-(benzyloxysulfamoyl)ethyl]-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-methyl-piperazine-1-carboxamide

SMILES c1ccc(cc1)CCC(CCS(=O)(=O)NOCc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1

InChI 1/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/f/h34-35H

InChI_3D 1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,29,30,23,24,21,22,31,27,28,16,17,18,33,32,19,20,36,37,38,35,34,39,40,41,42,43,44/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(41,42)/F:m/E:m/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s21;s22;;s16;s17;s18;s26;;s30;s19s27;s29s30;s20s21s22;s23s24s25;s19s33;s20s32;;d19;d20;;;s28s38;s31s38d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s37;s38;/rC:9.2438,-3.8636,0;.7334,-6.758,0;5.0994,-12.374,0;8.7463,-2.9961,0;8.7463,-4.7311,0;1.6009,-6.2605,0;-.1341,-6.2605,0;5.9669,-11.8765,0;4.2319,-11.8765,0;7.7411,-2.9961,0;7.7411,-4.7311,0;1.6009,-5.2553,0;-.1341,-5.2553,0;5.9669,-10.8713,0;4.2319,-10.8713,0;7.2334,-3.8636,0;.7334,-4.7476,0;5.0994,-10.3636,0;2.7334,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;6.2334,-3.8636,0;.7334,-2.9976,0;5.0994,-9.3636,0;5.2334,-3.8636,0;4.2334,-4.8636,0;4.2334,-5.8636,0;1.7334,-2.9976,0;4.2334,-3.8636,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-3.8636,0;1.7334,-1.9976,0;4.2334,-7.8636,0;3.2334,-2.1316,0;.0014,-1.9976,0;3.2334,-6.8636,0;5.2334,-6.8636,0;5.0994,-8.3636,0;4.2334,-6.8636,0;9.7438,-3.8636,0;.7334,-7.258,0;5.0994,-12.874,0;8.997,-2.5635,0;8.997,-5.1638,0;2.0336,-6.5111,0;-.5667,-6.5111,0;6.3996,-12.1272,0;3.7993,-12.1272,0;7.4924,-2.5624,0;7.4924,-5.1649,0;2.0347,-5.0066,0;-.5678,-5.0066,0;6.4007,-10.6226,0;3.7982,-10.6226,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;6.2334,-3.3636,0;6.2334,-4.3636,0;.7334,-2.4976,0;.2334,-2.9976,0;5.5994,-9.3636,0;4.5994,-9.3636,0;5.2334,-3.3636,0;5.2334,-4.3636,0;4.7334,-4.8636,0;3.7334,-4.8636,0;3.7334,-5.8636,0;4.7334,-5.8636,0;1.7334,-3.4976,0;4.2334,-3.3636,0;2.9834,-4.2966,0;2.1664,-1.7476,0;3.8004,-8.1136,0;

Duplicates DB04427_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.sdf

Formula	C₃₃H₄₃N₅O₅S
MW	621.79
InChIKey	PPIYQXGSPPWVLJ-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	5.2429
PSA	128.46
MR	178.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.93548
PM7_Total_Energy_ev	-7216.78475
PM7_Electronic_Energy_ev	-77583.24647
PM7_Dipole_Debye	7.26363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	610.73
PM7_COSMO_Volue_cubic_ang	763.39
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.251818628527506
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[2-(benzyloxysulfamoyl)ethyl]-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-methyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)CCC(CCS(=O)(=O)NOCc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1
InChI	1/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/f/h34-35H
InChI_3D	1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,29,30,23,24,21,22,31,27,28,16,17,18,33,32,19,20,36,37,38,35,34,39,40,41,42,43,44/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(41,42)/F:m/E:m/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;s21;s22;;s16;s17;s18;s26;;s30;s19s27;s29s30;s20s21s22;s23s24s25;s19s33;s20s32;;d19;d20;;;s28s38;s31s38d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s37;s38;/rC:9.2438,-3.8636,0;.7334,-6.758,0;5.0994,-12.374,0;8.7463,-2.9961,0;8.7463,-4.7311,0;1.6009,-6.2605,0;-.1341,-6.2605,0;5.9669,-11.8765,0;4.2319,-11.8765,0;7.7411,-2.9961,0;7.7411,-4.7311,0;1.6009,-5.2553,0;-.1341,-5.2553,0;5.9669,-10.8713,0;4.2319,-10.8713,0;7.2334,-3.8636,0;.7334,-4.7476,0;5.0994,-10.3636,0;2.7334,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;6.2334,-3.8636,0;.7334,-2.9976,0;5.0994,-9.3636,0;5.2334,-3.8636,0;4.2334,-4.8636,0;4.2334,-5.8636,0;1.7334,-2.9976,0;4.2334,-3.8636,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-3.8636,0;1.7334,-1.9976,0;4.2334,-7.8636,0;3.2334,-2.1316,0;.0014,-1.9976,0;3.2334,-6.8636,0;5.2334,-6.8636,0;5.0994,-8.3636,0;4.2334,-6.8636,0;9.7438,-3.8636,0;.7334,-7.258,0;5.0994,-12.874,0;8.997,-2.5635,0;8.997,-5.1638,0;2.0336,-6.5111,0;-.5667,-6.5111,0;6.3996,-12.1272,0;3.7993,-12.1272,0;7.4924,-2.5624,0;7.4924,-5.1649,0;2.0347,-5.0066,0;-.5678,-5.0066,0;6.4007,-10.6226,0;3.7982,-10.6226,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;6.2334,-3.3636,0;6.2334,-4.3636,0;.7334,-2.4976,0;.2334,-2.9976,0;5.5994,-9.3636,0;4.5994,-9.3636,0;5.2334,-3.3636,0;5.2334,-4.3636,0;4.7334,-4.8636,0;3.7334,-4.8636,0;3.7334,-5.8636,0;4.7334,-5.8636,0;1.7334,-3.4976,0;4.2334,-3.3636,0;2.9834,-4.2966,0;2.1664,-1.7476,0;3.8004,-8.1136,0;
Duplicates	DB04427_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p0.sdf