CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05476_m1_s0_p0 (5462)

Formula C₃₂H₄₇N₅O₅S

MW 613.81

InChIKey ISJSHQTWOHGCMM-HBMLWXNTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.35

logP 6.6787

PSA 154.27

MR 178.474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.5401

PM7_Total_Energy_ev -7150.17578

PM7_Electronic_Energy_ev -83657.47514

PM7_Dipole_Debye 5.15608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 550.53

PM7_COSMO_Volue_cubic_ang 780.89

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.7138090824837815

OPENEYE_Name ethyl 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate

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(=N)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(=N)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)/f/h33H,34H2

InChI_3D 1S/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)/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:(2,3)(4,5,6,7)(12,13)(14,15)(18,19)(21,22)(26,27)(40,41)/CRV:43.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;;s8;s20;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;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;/rC:2.5091,-4.6061,0;2.0066,-5.4707,0;2.0065,-3.7356,0;.5039,-4.6031,0;-4.0115,-.2641,0;-4.0115,-1.9991,0;1.0065,-5.4736,0;1.0014,-3.7297,0;-4.509,-1.1316,0;-3.0063,-.2641,0;-3.0063,-1.9991,0;-2.4986,-1.1316,0;.5078,-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;-6.259,-2.1316,0;-6.259,-.1316,0;-1.6384,2.1215,0;-3.0033,1.7515,0;-3.3764,-3.364,0;-2.0114,-3.7341,0;.5014,-2.8636,0;.0014,4.0126,0;-6.259,-1.1316,0;-2.1358,1.254,0;-2.5089,-2.8666,0;.0014,-1.9976,0;1.0091,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-6.3418,0;-.4986,-1.1316,0;1.7334,-1.9976,0;1.7334,3.0126,0;-1.4986,-.1316,0;-1.4986,-2.1316,0;.0014,3.0126,0;-1.4986,-1.1316,0;3.0091,-4.6068,0;2.2566,-5.9037,0;2.2578,-3.3033,0;.0039,-4.6046,0;-4.2622,.1686,0;-4.2622,-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;-5.759,-2.1316,0;-6.759,-2.1316,0;-6.259,-2.6316,0;-6.759,-.1316,0;-5.759,-.1316,0;-6.259,.3684,0;-1.2046,1.8728,0;-2.0721,2.3703,0;-1.3896,2.5553,0;-2.7546,2.1852,0;-3.437,2.0002,0;-3.252,1.3177,0;-3.1277,-3.7978,0;-3.6251,-2.9303,0;-3.8101,-3.6127,0;-1.5777,-3.4853,0;-2.4452,-3.9828,0;-1.7627,-4.1678,0;.0684,-3.1136,0;.9344,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;-6.759,-1.1316,0;-1.7021,1.0053,0;-2.0751,-2.6179,0;-.4316,-2.2476,0;.7597,-7.639,0;-.7428,-5.9092,0;-.7416,-6.7752,0;-.2486,-.6986,0;

Duplicates DB05476_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.sdf

Formula	C₃₂H₄₇N₅O₅S
MW	613.81
InChIKey	ISJSHQTWOHGCMM-HBMLWXNTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.35
logP	6.6787
PSA	154.27
MR	178.474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.5401
PM7_Total_Energy_ev	-7150.17578
PM7_Electronic_Energy_ev	-83657.47514
PM7_Dipole_Debye	5.15608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	550.53
PM7_COSMO_Volue_cubic_ang	780.89
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.7138090824837815
OPENEYE_Name	ethyl 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
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(=N)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(=N)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)/f/h33H,34H2
InChI_3D	1S/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)/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:(2,3)(4,5,6,7)(12,13)(14,15)(18,19)(21,22)(26,27)(40,41)/CRV:43.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;;;;;;;;s8;s20;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;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;/rC:2.5091,-4.6061,0;2.0066,-5.4707,0;2.0065,-3.7356,0;.5039,-4.6031,0;-4.0115,-.2641,0;-4.0115,-1.9991,0;1.0065,-5.4736,0;1.0014,-3.7297,0;-4.509,-1.1316,0;-3.0063,-.2641,0;-3.0063,-1.9991,0;-2.4986,-1.1316,0;.5078,-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;-6.259,-2.1316,0;-6.259,-.1316,0;-1.6384,2.1215,0;-3.0033,1.7515,0;-3.3764,-3.364,0;-2.0114,-3.7341,0;.5014,-2.8636,0;.0014,4.0126,0;-6.259,-1.1316,0;-2.1358,1.254,0;-2.5089,-2.8666,0;.0014,-1.9976,0;1.0091,-7.2057,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-6.3418,0;-.4986,-1.1316,0;1.7334,-1.9976,0;1.7334,3.0126,0;-1.4986,-.1316,0;-1.4986,-2.1316,0;.0014,3.0126,0;-1.4986,-1.1316,0;3.0091,-4.6068,0;2.2566,-5.9037,0;2.2578,-3.3033,0;.0039,-4.6046,0;-4.2622,.1686,0;-4.2622,-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;-5.759,-2.1316,0;-6.759,-2.1316,0;-6.259,-2.6316,0;-6.759,-.1316,0;-5.759,-.1316,0;-6.259,.3684,0;-1.2046,1.8728,0;-2.0721,2.3703,0;-1.3896,2.5553,0;-2.7546,2.1852,0;-3.437,2.0002,0;-3.252,1.3177,0;-3.1277,-3.7978,0;-3.6251,-2.9303,0;-3.8101,-3.6127,0;-1.5777,-3.4853,0;-2.4452,-3.9828,0;-1.7627,-4.1678,0;.0684,-3.1136,0;.9344,-2.6136,0;.5014,4.0126,0;-.4986,4.0126,0;-6.759,-1.1316,0;-1.7021,1.0053,0;-2.0751,-2.6179,0;-.4316,-2.2476,0;.7597,-7.639,0;-.7428,-5.9092,0;-.7416,-6.7752,0;-.2486,-.6986,0;
Duplicates	DB05476_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05476_m1_s0_p0.sdf