CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04427_p7 (4739)

Formula C₃₃H₄₄N₅O₅S

MW 622.8

InChIKey PPIYQXGSPPWVLJ-GZDRVAAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 5.4571

PSA 129.66

MR 179.394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.72121

PM7_Total_Energy_ev -7224.01528

PM7_Electronic_Energy_ev -78869.99707

PM7_Dipole_Debye 28.95121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -3.809

PM7_COSMO_Area_square_ang 610.59

PM7_COSMO_Volue_cubic_ang 779.48

PM7_Electron_Affinity_ev 3.809

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 7.63154812910597

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

SMILES c1ccc(cc1)CCC(CCS(=O)(=O)NOCc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC33H44N5O5S/h34-35,37H/q+1

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)/p+1/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:5.8778,-5.4976,0;-4.009,-2.9976,0;.7334,-13.008,0;5.3803,-4.6301,0;5.3803,-6.3651,0;-3.5115,-2.1301,0;-3.5115,-3.8651,0;1.6009,-12.5105,0;-.1341,-12.5105,0;4.3751,-4.6301,0;4.3751,-6.3651,0;-2.5063,-2.1301,0;-2.5063,-3.8651,0;1.6009,-11.5053,0;-.1341,-11.5053,0;3.8674,-5.4976,0;-1.9986,-2.9976,0;.7334,-10.9976,0;.0014,-3.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.8674,-5.4976,0;-.9986,-2.9976,0;.7334,-9.9976,0;1.8674,-5.4976,0;-.1326,-5.4976,0;-.1326,-6.4976,0;.0014,-2.9976,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;.0014,-1.9976,0;-.1326,-8.4976,0;-.8647,-4.4976,0;1.7334,-1.9976,0;-1.1326,-7.4976,0;.8674,-7.4976,0;.7334,-8.9976,0;-.1326,-7.4976,0;6.3778,-5.4976,0;-4.509,-2.9976,0;.7334,-13.508,0;5.6309,-4.1975,0;5.6309,-6.7978,0;-3.7622,-1.6975,0;-3.7622,-4.2977,0;2.0336,-12.7611,0;-.5667,-12.7611,0;4.1264,-4.1964,0;4.1264,-6.7989,0;-2.2576,-1.6964,0;-2.2576,-4.2988,0;2.0347,-11.2566,0;-.5678,-11.2566,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.8674,-4.9976,0;2.8674,-5.9976,0;-.9986,-2.4976,0;-.9986,-3.4976,0;1.2334,-9.9976,0;.2334,-9.9976,0;1.8674,-4.9976,0;1.8674,-5.9976,0;-.6326,-5.4976,0;-.1326,-4.9976,0;-.6326,-6.4976,0;.3674,-6.4976,0;.5014,-2.9976,0;.8674,-5.9976,0;1.3004,-4.2476,0;-.4316,-1.7476,0;-.5656,-8.7476,0;1.1895,1.895,0;

Duplicates DB04427_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.sdf

Formula	C₃₃H₄₄N₅O₅S
MW	622.8
InChIKey	PPIYQXGSPPWVLJ-GZDRVAAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	5.4571
PSA	129.66
MR	179.394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.72121
PM7_Total_Energy_ev	-7224.01528
PM7_Electronic_Energy_ev	-78869.99707
PM7_Dipole_Debye	28.95121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-3.809
PM7_COSMO_Area_square_ang	610.59
PM7_COSMO_Volue_cubic_ang	779.48
PM7_Electron_Affinity_ev	3.809
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	7.63154812910597
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[2-(benzyloxysulfamoyl)ethyl]-3-phenyl-propyl]amino]-2-oxo-ethyl]-4-methyl-piperazin-4-ium-1-carboxamide
SMILES	c1ccc(cc1)CCC(CCS(=O)(=O)NOCc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC33H44N5O5S/h34-35,37H/q+1
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)/p+1/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:5.8778,-5.4976,0;-4.009,-2.9976,0;.7334,-13.008,0;5.3803,-4.6301,0;5.3803,-6.3651,0;-3.5115,-2.1301,0;-3.5115,-3.8651,0;1.6009,-12.5105,0;-.1341,-12.5105,0;4.3751,-4.6301,0;4.3751,-6.3651,0;-2.5063,-2.1301,0;-2.5063,-3.8651,0;1.6009,-11.5053,0;-.1341,-11.5053,0;3.8674,-5.4976,0;-1.9986,-2.9976,0;.7334,-10.9976,0;.0014,-3.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.8674,-5.4976,0;-.9986,-2.9976,0;.7334,-9.9976,0;1.8674,-5.4976,0;-.1326,-5.4976,0;-.1326,-6.4976,0;.0014,-2.9976,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;.0014,-1.9976,0;-.1326,-8.4976,0;-.8647,-4.4976,0;1.7334,-1.9976,0;-1.1326,-7.4976,0;.8674,-7.4976,0;.7334,-8.9976,0;-.1326,-7.4976,0;6.3778,-5.4976,0;-4.509,-2.9976,0;.7334,-13.508,0;5.6309,-4.1975,0;5.6309,-6.7978,0;-3.7622,-1.6975,0;-3.7622,-4.2977,0;2.0336,-12.7611,0;-.5667,-12.7611,0;4.1264,-4.1964,0;4.1264,-6.7989,0;-2.2576,-1.6964,0;-2.2576,-4.2988,0;2.0347,-11.2566,0;-.5678,-11.2566,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.8674,-4.9976,0;2.8674,-5.9976,0;-.9986,-2.4976,0;-.9986,-3.4976,0;1.2334,-9.9976,0;.2334,-9.9976,0;1.8674,-4.9976,0;1.8674,-5.9976,0;-.6326,-5.4976,0;-.1326,-4.9976,0;-.6326,-6.4976,0;.3674,-6.4976,0;.5014,-2.9976,0;.8674,-5.9976,0;1.3004,-4.2476,0;-.4316,-1.7476,0;-.5656,-8.7476,0;1.1895,1.895,0;
Duplicates	DB04427_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04427_p7.sdf