CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07430 (6876)

Formula C₂₁H₁₈N₄OS

MW 374.46

InChIKey CMWRPDHVGMHLSZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.8305

PSA 95.15

MR 117.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.73616

PM7_Total_Energy_ev -4038.73586

PM7_Electronic_Energy_ev -32226.16095

PM7_Dipole_Debye 4.92885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 372.04

PM7_COSMO_Volue_cubic_ang 423.27

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 3.4413916628317227

OPENEYE_Name (15~{R})-15-methyl-5-(6-methyl-3-pyridyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

SMILES c1cc(nc2c1c3c4c(sc3cc2)C(=O)NC(CN4)C)c5ccc(nc5)C

Canonical_SMILES C[C@@H]1CNc2c(C(=O)N1)sc1c2c2ccc(nc2cc1)c1ccc(nc1)C

InChI 1/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

AuxInfo 1/1/N:20,21,6,2,1,5,3,4,18,7,16,19,10,8,14,11,13,9,12,15,17,22,24,25,23,26,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;s1;s8;s2d7;s3d8;s9;s4d9;s5s10;d12;s6;s15;;s18;s16;s19;s7d16;s11d14;s12s18;s17s19;d17;s13s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5966,-1.505,0;;4.3316,.4925,0;5.1969,-.0088,0;1.7313,-1.0038,0;-.8675,.4975,0;.8675,1.5027,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.8675,.4975,0;3.4648,-.0063,0;4.5352,-2.486,0;5.1954,-1.0088,0;1.7328,-.0038,0;5.5296,-2.5919,0;-.8675,1.5027,0;6.0667,-3.4354,0;3.9503,-4.1903,0;4.8002,-4.7173,0;-1.735,2.0001,0;5.7402,-6.1934,0;0,2.0104,0;2.5995,.495,0;3.8324,-3.1973,0;5.7421,-4.3813,0;7.0597,-3.3175,0;5.9376,-1.679,0;2.5959,-2.005,0;0,-.5,0;4.3323,.9925,0;5.6303,.2406,0;1.298,-1.2531,0;-1.3001,.2469,0;1.3012,1.7514,0;3.788,-4.6633,0;3.4531,-4.1374,0;4.4488,-5.0729,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;6.162,-5.9248,0;5.3185,-6.462,0;6.0088,-6.6151,0;3.3594,-3.035,0;6.0978,-4.7327,0;

Duplicates DB07430

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.sdf

Formula	C₂₁H₁₈N₄OS
MW	374.46
InChIKey	CMWRPDHVGMHLSZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.8305
PSA	95.15
MR	117.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.73616
PM7_Total_Energy_ev	-4038.73586
PM7_Electronic_Energy_ev	-32226.16095
PM7_Dipole_Debye	4.92885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	372.04
PM7_COSMO_Volue_cubic_ang	423.27
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	3.4413916628317227
OPENEYE_Name	(15~{R})-15-methyl-5-(6-methyl-3-pyridyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILES	c1cc(nc2c1c3c4c(sc3cc2)C(=O)NC(CN4)C)c5ccc(nc5)C
Canonical_SMILES	C[C@@H]1CNc2c(C(=O)N1)sc1c2c2ccc(nc2cc1)c1ccc(nc1)C
InChI	1/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
AuxInfo	1/1/N:20,21,6,2,1,5,3,4,18,7,16,19,10,8,14,11,13,9,12,15,17,22,24,25,23,26,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;s1;s8;s2d7;s3d8;s9;s4d9;s5s10;d12;s6;s15;;s18;s16;s19;s7d16;s11d14;s12s18;s17s19;d17;s13s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s25;/rC:2.5966,-1.505,0;;4.3316,.4925,0;5.1969,-.0088,0;1.7313,-1.0038,0;-.8675,.4975,0;.8675,1.5027,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.8675,.4975,0;3.4648,-.0063,0;4.5352,-2.486,0;5.1954,-1.0088,0;1.7328,-.0038,0;5.5296,-2.5919,0;-.8675,1.5027,0;6.0667,-3.4354,0;3.9503,-4.1903,0;4.8002,-4.7173,0;-1.735,2.0001,0;5.7402,-6.1934,0;0,2.0104,0;2.5995,.495,0;3.8324,-3.1973,0;5.7421,-4.3813,0;7.0597,-3.3175,0;5.9376,-1.679,0;2.5959,-2.005,0;0,-.5,0;4.3323,.9925,0;5.6303,.2406,0;1.298,-1.2531,0;-1.3001,.2469,0;1.3012,1.7514,0;3.788,-4.6633,0;3.4531,-4.1374,0;4.4488,-5.0729,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;6.162,-5.9248,0;5.3185,-6.462,0;6.0088,-6.6151,0;3.3594,-3.035,0;6.0978,-4.7327,0;
Duplicates	DB07430
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07430.sdf