CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07791_p7 (7271)

Formula C₁₈H₂₁N₆O₂S

MW 385.46

InChIKey MZWCVBFANHIPTJ-MMEBMOISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 4.394

PSA 113.08

MR 103.383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.47081

PM7_Total_Energy_ev -4370.37599

PM7_Electronic_Energy_ev -35721.57823

PM7_Dipole_Debye 21.5687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -4.53

PM7_COSMO_Area_square_ang 382.67

PM7_COSMO_Volue_cubic_ang 444.66

PM7_Electron_Affinity_ev 4.53

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -7.9835

PM7_Electronigativity_ev 7.9835

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 9.227779390473433

OPENEYE_Name 4-[[4-(3-cyclopropyl-2-methyl-imidazol-1-ium-4-yl)pyrimidin-2-yl]amino]-~{N}-methyl-benzenesulfonamide

SMILES c1cc(ccc1Nc2nccc(n2)c3c[nH+]c(n3C4CC4)C)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c(n1C1CC1)C

InChI 1/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)/p+1/fC18H21N6O2S/h21-22H/q+1

InChI_3D 1S/C18H21N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19,21H,5-6H2,1-2H3,(H,20,22,23)

AuxInfo 1/1/N:17,18,1,2,14,15,3,4,5,6,7,12,8,16,9,10,11,13,24,20,19,23,21,22,25,26,27/E:(3,4)(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCN+NNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;;s14;s14s15;s12;;s7d12;s6d13;d10s13;s11s12s16;s8s13;s18;;;s9s24d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s23;s24;s19;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;0,1.0051,0;1.6782,-2.0829,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;-1.3663,-2.6567,0;-1.8956,-1.8082,0;-.8943,-1.773,0;-.6587,-4.4557,0;6.9313,-2.0151,0;1.3691,-3.0354,0;.8674,1.5126,0;1.7348,0,0;.0564,-2.0831,0;2.6023,1.5026,0;6.9341,-1.0151,0;6.5721,.3519,0;5.5671,-1.3772,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1535,-1.9276,0;-1.7383,-2.9908,0;-.9728,-2.9651,0;-1.9995,-1.3192,0;-2.3592,-1.9953,0;-.8245,-1.2779,0;-.2537,-4.7489,0;-1.0637,-4.1625,0;-.9519,-4.8607,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;2.6037,2.0026,0;7.3679,-.7664,0;1.6636,-3.4395,0;

Duplicates DB07791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.sdf

Formula	C₁₈H₂₁N₆O₂S
MW	385.46
InChIKey	MZWCVBFANHIPTJ-MMEBMOISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	4.394
PSA	113.08
MR	103.383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.47081
PM7_Total_Energy_ev	-4370.37599
PM7_Electronic_Energy_ev	-35721.57823
PM7_Dipole_Debye	21.5687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-4.53
PM7_COSMO_Area_square_ang	382.67
PM7_COSMO_Volue_cubic_ang	444.66
PM7_Electron_Affinity_ev	4.53
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-7.9835
PM7_Electronigativity_ev	7.9835
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	9.227779390473433
OPENEYE_Name	4-[[4-(3-cyclopropyl-2-methyl-imidazol-1-ium-4-yl)pyrimidin-2-yl]amino]-~{N}-methyl-benzenesulfonamide
SMILES	c1cc(ccc1Nc2nccc(n2)c3c[nH+]c(n3C4CC4)C)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c(n1C1CC1)C
InChI	1/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)/p+1/fC18H21N6O2S/h21-22H/q+1
InChI_3D	1S/C18H21N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19,21H,5-6H2,1-2H3,(H,20,22,23)
AuxInfo	1/1/N:17,18,1,2,14,15,3,4,5,6,7,12,8,16,9,10,11,13,24,20,19,23,21,22,25,26,27/E:(3,4)(5,6)(7,8)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCN+NNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;;s14;s14s15;s12;;s7d12;s6d13;d10s13;s11s12s16;s8s13;s18;;;s9s24d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s23;s24;s19;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;0,1.0051,0;1.6782,-2.0829,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;.8674,-1.4976,0;.3675,-3.0381,0;1.7348,1.0051,0;-1.3663,-2.6567,0;-1.8956,-1.8082,0;-.8943,-1.773,0;-.6587,-4.4557,0;6.9313,-2.0151,0;1.3691,-3.0354,0;.8674,1.5126,0;1.7348,0,0;.0564,-2.0831,0;2.6023,1.5026,0;6.9341,-1.0151,0;6.5721,.3519,0;5.5671,-1.3772,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1535,-1.9276,0;-1.7383,-2.9908,0;-.9728,-2.9651,0;-1.9995,-1.3192,0;-2.3592,-1.9953,0;-.8245,-1.2779,0;-.2537,-4.7489,0;-1.0637,-4.1625,0;-.9519,-4.8607,0;7.4313,-2.0166,0;6.4313,-2.0137,0;6.9298,-2.5151,0;2.6037,2.0026,0;7.3679,-.7664,0;1.6636,-3.4395,0;
Duplicates	DB07791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07791_p7.sdf