CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07406_p7 (6848)

Formula C₂₁H₂₅N₆O₃S

MW 441.53

InChIKey QWFFPYQWUWLDBV-PPUAQJMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.3906

PSA 148.66

MR 124.326

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.18655

PM7_Total_Energy_ev -5089.8203

PM7_Electronic_Energy_ev -41926.09205

PM7_Dipole_Debye 31.37936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 452.63

PM7_COSMO_Volue_cubic_ang 509.6

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -7.1345

PM7_Electronigativity_ev 7.1345

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 7.80811324589661

OPENEYE_Name dimethyl-[2-[[2-[[(4~{R})-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl]amino]thiazole-4-carbonyl]amino]ethyl]ammonium

SMILES c1cc2c(cc1C(=O)Nc3nc(cs3)C(=O)NCC[NH+](C)C)c4c([nH]2)C(=O)NCC4C

Canonical_SMILES C[NH+](CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)c1[C@@H](C)CNC(=O)c1[nH]2)C

InChI 1/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/p+1/fC21H25N6O3S/h22-23,26-27H/q+1

InChI_3D 1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/p+1/t11-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,20,21,3,15,4,16,6,5,8,10,7,9,13,14,12,11,26,24,23,22,25,27,29,30,28,31/E:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;d4;;s9;s6;s10;;s7s15;s16;;;;s20;s10d11;s8s9;s12s15;s11s13;s14s20;s18s19s21;d12;d13;d14;s4s11;s1;s2;s3;s4;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:-.3143,.9606,0;.3605,1.7075,0;.9816,-.2059,0;-2.9706,-2.7641,0;1.6513,.5386,0;;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-3.7162,-2.0977,0;-2.3134,-1.2839,0;3.9487,1.7045,0;-.6674,-.7447,0;-4.6939,-2.3079,0;4.3095,.0013,0;3.3258,-.2052,0;2.4765,-.7331,0;-8.5079,-1.2194,0;-9.2754,-2.4073,0;-6.3424,-1.7766,0;-7.3201,-1.9868,0;-3.3099,-1.1825,0;2.1552,2.0893,0;4.6201,.9615,0;-1.646,-.5391,0;-5.3648,-1.5664,0;-8.2977,-2.197,0;4.2571,2.6558,0;-.3561,-1.695,0;-5.0006,-3.2597,0;-2.1032,-2.2661,0;-.8034,1.0645,0;.2068,2.1833,0;1.1369,-.6812,0;-3.0225,-3.2614,0;4.8046,-.0683,0;4.3263,-.4984,0;3.512,-.6693,0;2.7404,-1.1577,0;2.2125,-.3084,0;2.0518,-.997,0;-8.0191,-1.1143,0;-8.9968,-1.3245,0;-8.6131,-.7306,0;-9.1703,-2.8961,0;-9.3805,-1.9184,0;-9.7642,-2.5124,0;-6.2373,-2.2654,0;-6.4475,-1.2878,0;-7.4252,-1.498,0;-7.215,-2.4757,0;2.1548,2.5893,0;5.109,1.0662,0;-1.8016,-.064,0;-5.2114,-1.0905,0;-8.1926,-2.6859,0;

Duplicates DB07406_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.sdf

Formula	C₂₁H₂₅N₆O₃S
MW	441.53
InChIKey	QWFFPYQWUWLDBV-PPUAQJMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.3906
PSA	148.66
MR	124.326
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.18655
PM7_Total_Energy_ev	-5089.8203
PM7_Electronic_Energy_ev	-41926.09205
PM7_Dipole_Debye	31.37936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	452.63
PM7_COSMO_Volue_cubic_ang	509.6
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-7.1345
PM7_Electronigativity_ev	7.1345
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	7.80811324589661
OPENEYE_Name	dimethyl-[2-[[2-[[(4~{R})-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl]amino]thiazole-4-carbonyl]amino]ethyl]ammonium
SMILES	c1cc2c(cc1C(=O)Nc3nc(cs3)C(=O)NCC[NH+](C)C)c4c([nH]2)C(=O)NCC4C
Canonical_SMILES	C[NH+](CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)c1[C@@H](C)CNC(=O)c1[nH]2)C
InChI	1/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/p+1/fC21H25N6O3S/h22-23,26-27H/q+1
InChI_3D	1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/p+1/t11-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,20,21,3,15,4,16,6,5,8,10,7,9,13,14,12,11,26,24,23,22,25,27,29,30,28,31/E:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;d4;;s9;s6;s10;;s7s15;s16;;;;s20;s10d11;s8s9;s12s15;s11s13;s14s20;s18s19s21;d12;d13;d14;s4s11;s1;s2;s3;s4;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;/rC:-.3143,.9606,0;.3605,1.7075,0;.9816,-.2059,0;-2.9706,-2.7641,0;1.6513,.5386,0;;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-3.7162,-2.0977,0;-2.3134,-1.2839,0;3.9487,1.7045,0;-.6674,-.7447,0;-4.6939,-2.3079,0;4.3095,.0013,0;3.3258,-.2052,0;2.4765,-.7331,0;-8.5079,-1.2194,0;-9.2754,-2.4073,0;-6.3424,-1.7766,0;-7.3201,-1.9868,0;-3.3099,-1.1825,0;2.1552,2.0893,0;4.6201,.9615,0;-1.646,-.5391,0;-5.3648,-1.5664,0;-8.2977,-2.197,0;4.2571,2.6558,0;-.3561,-1.695,0;-5.0006,-3.2597,0;-2.1032,-2.2661,0;-.8034,1.0645,0;.2068,2.1833,0;1.1369,-.6812,0;-3.0225,-3.2614,0;4.8046,-.0683,0;4.3263,-.4984,0;3.512,-.6693,0;2.7404,-1.1577,0;2.2125,-.3084,0;2.0518,-.997,0;-8.0191,-1.1143,0;-8.9968,-1.3245,0;-8.6131,-.7306,0;-9.1703,-2.8961,0;-9.3805,-1.9184,0;-9.7642,-2.5124,0;-6.2373,-2.2654,0;-6.4475,-1.2878,0;-7.4252,-1.498,0;-7.215,-2.4757,0;2.1548,2.5893,0;5.109,1.0662,0;-1.8016,-.064,0;-5.2114,-1.0905,0;-8.1926,-2.6859,0;
Duplicates	DB07406_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p7.sdf