CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11409_p0 (9165)

Formula C₂₀H₂₂N₄O₆S

MW 446.48

InChIKey HMCCXLBXIJMERM-FFXSCOAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.977

PSA 152.65

MR 114.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.51029

PM7_Total_Energy_ev -5446.18765

PM7_Electronic_Energy_ev -45145.76283

PM7_Dipole_Debye 7.94514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 458.17

PM7_COSMO_Volue_cubic_ang 512.88

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.7455770762229808

OPENEYE_Name methyl ~{N}-[~{N}'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanyl-phenyl]-~{N}-methoxycarbonyl-carbamimidoyl]carbamate

SMILES c1ccc(cc1)Sc2ccc(c(c2)NC(=O)COC)N=C(NC(=O)OC)NC(=O)OC

Canonical_SMILES COCC(=O)Nc1cc(ccc1N=C(NC(=O)OC)NC(=O)OC)Sc1ccccc1

InChI 1/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)/f/h21,23-24H

InChI_3D 1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

AuxInfo 1/1/N:19,17,18,1,2,3,5,6,7,4,8,20,11,12,9,10,13,14,15,16,22,21,23,24,25,26,27,30,28,29,31/E:(2,3)(5,6)(7,8)(19,20)(23,24)(26,27)(29,30)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;;;;s13;s9d14;s10s13;s14s15;s14s16;d13;d15;d16;s15s17;s16s18;s19s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;-2.6071,5.2656,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-.8797,8.0194,0;-4.9887,5.6406,0;-5.8547,4.1406,0;-5.8547,7.1406,0;-6.7207,2.6406,0;-6.7207,8.6406,0;1.7205,6.5232,0;-.013,7.5206,0;-4.1226,6.1406,0;-1.745,7.5181,0;-4.9887,4.6406,0;-5.8547,6.1406,0;-.8812,9.0194,0;-6.7207,4.6406,0;-4.9887,7.6406,0;-5.8547,3.1406,0;-6.7207,7.6406,0;.8538,7.0219,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4397,5.5168,0;-6.9707,3.0736,0;-6.4707,2.2076,0;-7.1537,2.3906,0;-7.2207,8.6406,0;-6.2207,8.6406,0;-6.7207,9.1406,0;1.9699,6.9565,0;1.4712,6.0898,0;2.1539,6.2738,0;-.2623,7.0873,0;.2364,7.954,0;-2.1784,7.7675,0;-4.5556,4.3906,0;-6.2877,5.8906,0;

Duplicates DB11409_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.sdf

Formula	C₂₀H₂₂N₄O₆S
MW	446.48
InChIKey	HMCCXLBXIJMERM-FFXSCOAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.977
PSA	152.65
MR	114.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.51029
PM7_Total_Energy_ev	-5446.18765
PM7_Electronic_Energy_ev	-45145.76283
PM7_Dipole_Debye	7.94514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	458.17
PM7_COSMO_Volue_cubic_ang	512.88
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.7455770762229808
OPENEYE_Name	methyl ~{N}-[~{N}'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanyl-phenyl]-~{N}-methoxycarbonyl-carbamimidoyl]carbamate
SMILES	c1ccc(cc1)Sc2ccc(c(c2)NC(=O)COC)N=C(NC(=O)OC)NC(=O)OC
Canonical_SMILES	COCC(=O)Nc1cc(ccc1N=C(NC(=O)OC)NC(=O)OC)Sc1ccccc1
InChI	1/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)/f/h21,23-24H
InChI_3D	1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
AuxInfo	1/1/N:19,17,18,1,2,3,5,6,7,4,8,20,11,12,9,10,13,14,15,16,22,21,23,24,25,26,27,30,28,29,31/E:(2,3)(5,6)(7,8)(19,20)(23,24)(26,27)(29,30)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;;;;;;;;s13;s9d14;s10s13;s14s15;s14s16;d13;d15;d16;s15s17;s16s18;s19s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;-2.6071,5.2656,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-.8797,8.0194,0;-4.9887,5.6406,0;-5.8547,4.1406,0;-5.8547,7.1406,0;-6.7207,2.6406,0;-6.7207,8.6406,0;1.7205,6.5232,0;-.013,7.5206,0;-4.1226,6.1406,0;-1.745,7.5181,0;-4.9887,4.6406,0;-5.8547,6.1406,0;-.8812,9.0194,0;-6.7207,4.6406,0;-4.9887,7.6406,0;-5.8547,3.1406,0;-6.7207,7.6406,0;.8538,7.0219,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4397,5.5168,0;-6.9707,3.0736,0;-6.4707,2.2076,0;-7.1537,2.3906,0;-7.2207,8.6406,0;-6.2207,8.6406,0;-6.7207,9.1406,0;1.9699,6.9565,0;1.4712,6.0898,0;2.1539,6.2738,0;-.2623,7.0873,0;.2364,7.954,0;-2.1784,7.7675,0;-4.5556,4.3906,0;-6.2877,5.8906,0;
Duplicates	DB11409_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11409_p0.sdf