CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05476_m1_s0_p7 (5463)

Formula C₃₂H₄₈N₅O₅S

MW 614.82

InChIKey ISJSHQTWOHGCMM-FPTVWRKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.35

logP 6.8929

PSA 156.44

MR 179.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.47607

PM7_Total_Energy_ev -7157.79275

PM7_Electronic_Energy_ev -83219.16867

PM7_Dipole_Debye 27.13497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.809

PM7_LUMO_Energy_ev -4.752

PM7_COSMO_Area_square_ang 566.18

PM7_COSMO_Volue_cubic_ang 781.4

PM7_Electron_Affinity_ev 4.752

PM7_Ionization_Energy_ev 10.809

PM7_Energy_Gap_ev 6.057

PM7_Global_Hardness_ev 3.0285

PM7_Global_Softness_ev 0.3301964668978042

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -0.757125

PM7_Electrophilicity_ev 9.994416419019316

OPENEYE_Name [amino-[3-[(2~{S})-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C(=O)OCC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N

Canonical_SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=[NH2])N

InChI 1/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/p+1/fC32H48N5O5S/h33-34H2/q+1

InChI_3D 1S/C32H48N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17,33-34H2,1-7H3/t28-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,26,28,1,3,2,16,17,18,19,4,27,5,6,29,30,31,8,7,9,10,11,32,12,13,14,15,33,36,37,34,35,38,39,40,41,42,43/E:(2,3)(4,5,6,7)(12,13)(14,15)(18,19)(21,22)(26,27)(33,34)(40,41)/F:m/E:m/CRV:43.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;;s8;s20;s9s21s22;s10s23s24;s11s25s26;s14s27;d13;s14s16s17;s15s18s19;s13;s32;d14;d15;;;s15s28;s12s37d40d41;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s36;s37;s33;/rC:-.7743,-4.6061,0;-.2718,-5.4707,0;-.2717,-3.7356,0;1.2309,-4.6031,0;5.7463,-.2641,0;5.7463,-1.9991,0;.7282,-5.4736,0;.7334,-3.7297,0;6.2438,-1.1316,0;4.7411,-.2641,0;4.7411,-1.9991,0;4.2334,-1.1316,0;1.227,-6.3404,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;7.9938,-2.1316,0;7.9938,-.1316,0;3.7462,1.4709,0;5.1112,1.1009,0;5.1112,-3.364,0;3.7462,-3.7341,0;1.2334,-2.8636,0;.0014,4.0126,0;7.9938,-1.1316,0;4.2437,.6034,0;4.2437,-2.8666,0;1.7334,-1.9976,0;.7257,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;2.227,-6.3418,0;2.2334,-1.1316,0;.0014,-1.9976,0;1.7334,3.0126,0;3.2334,-.1316,0;3.2334,-2.1316,0;.0014,3.0126,0;3.2334,-1.1316,0;-1.2743,-4.6068,0;-.5218,-5.9037,0;-.523,-3.3033,0;1.7308,-4.6046,0;5.997,.1686,0;5.997,-2.4317,0;-.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;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;7.4938,-2.1316,0;8.4938,-2.1316,0;7.9938,-2.6316,0;8.4938,-.1316,0;7.4938,-.1316,0;7.9938,.3684,0;3.3125,1.2222,0;4.18,1.7196,0;3.4975,1.9047,0;4.8625,1.5346,0;5.5449,1.3496,0;5.3599,.6671,0;5.3599,-2.9303,0;5.5449,-3.6127,0;4.8625,-3.7978,0;4.18,-3.9828,0;3.3125,-3.4853,0;3.4975,-4.1678,0;1.6664,-3.1136,0;.8004,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;8.4938,-1.1316,0;3.8099,.3547,0;3.8099,-2.6179,0;2.1664,-2.2476,0;.9751,-7.639,0;2.4776,-5.9092,0;2.4764,-6.7752,0;1.9834,-.6986,0;.2257,-7.2049,0;

Duplicates DB05476_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.sdf

Formula	C₃₂H₄₈N₅O₅S
MW	614.82
InChIKey	ISJSHQTWOHGCMM-FPTVWRKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.35
logP	6.8929
PSA	156.44
MR	179.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.47607
PM7_Total_Energy_ev	-7157.79275
PM7_Electronic_Energy_ev	-83219.16867
PM7_Dipole_Debye	27.13497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.809
PM7_LUMO_Energy_ev	-4.752
PM7_COSMO_Area_square_ang	566.18
PM7_COSMO_Volue_cubic_ang	781.4
PM7_Electron_Affinity_ev	4.752
PM7_Ionization_Energy_ev	10.809
PM7_Energy_Gap_ev	6.057
PM7_Global_Hardness_ev	3.0285
PM7_Global_Softness_ev	0.3301964668978042
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-0.757125
PM7_Electrophilicity_ev	9.994416419019316
OPENEYE_Name	[amino-[3-[(2~{S})-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)C(=O)OCC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N
Canonical_SMILES	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=[NH2])N
InChI	1/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/p+1/fC32H48N5O5S/h33-34H2/q+1
InChI_3D	1S/C32H48N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17,33-34H2,1-7H3/t28-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,26,28,1,3,2,16,17,18,19,4,27,5,6,29,30,31,8,7,9,10,11,32,12,13,14,15,33,36,37,34,35,38,39,40,41,42,43/E:(2,3)(4,5,6,7)(12,13)(14,15)(18,19)(21,22)(26,27)(33,34)(40,41)/F:m/E:m/CRV:43.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;;s8;s20;s9s21s22;s10s23s24;s11s25s26;s14s27;d13;s14s16s17;s15s18s19;s13;s32;d14;d15;;;s15s28;s12s37d40d41;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s36;s37;s33;/rC:-.7743,-4.6061,0;-.2718,-5.4707,0;-.2717,-3.7356,0;1.2309,-4.6031,0;5.7463,-.2641,0;5.7463,-1.9991,0;.7282,-5.4736,0;.7334,-3.7297,0;6.2438,-1.1316,0;4.7411,-.2641,0;4.7411,-1.9991,0;4.2334,-1.1316,0;1.227,-6.3404,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;7.9938,-2.1316,0;7.9938,-.1316,0;3.7462,1.4709,0;5.1112,1.1009,0;5.1112,-3.364,0;3.7462,-3.7341,0;1.2334,-2.8636,0;.0014,4.0126,0;7.9938,-1.1316,0;4.2437,.6034,0;4.2437,-2.8666,0;1.7334,-1.9976,0;.7257,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;2.227,-6.3418,0;2.2334,-1.1316,0;.0014,-1.9976,0;1.7334,3.0126,0;3.2334,-.1316,0;3.2334,-2.1316,0;.0014,3.0126,0;3.2334,-1.1316,0;-1.2743,-4.6068,0;-.5218,-5.9037,0;-.523,-3.3033,0;1.7308,-4.6046,0;5.997,.1686,0;5.997,-2.4317,0;-.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;-.4986,5.0126,0;.5014,5.0126,0;.0014,5.5126,0;7.4938,-2.1316,0;8.4938,-2.1316,0;7.9938,-2.6316,0;8.4938,-.1316,0;7.4938,-.1316,0;7.9938,.3684,0;3.3125,1.2222,0;4.18,1.7196,0;3.4975,1.9047,0;4.8625,1.5346,0;5.5449,1.3496,0;5.3599,.6671,0;5.3599,-2.9303,0;5.5449,-3.6127,0;4.8625,-3.7978,0;4.18,-3.9828,0;3.3125,-3.4853,0;3.4975,-4.1678,0;1.6664,-3.1136,0;.8004,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;8.4938,-1.1316,0;3.8099,.3547,0;3.8099,-2.6179,0;2.1664,-2.2476,0;.9751,-7.639,0;2.4776,-5.9092,0;2.4764,-6.7752,0;1.9834,-.6986,0;.2257,-7.2049,0;
Duplicates	DB05476_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p7.sdf