CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07790_p7 (7269)

Formula C₂₀H₂₇N₆O₃S

MW 431.53

InChIKey LDXLQEXLXZCYSR-MTNXHNGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 4.6566

PSA 122.31

MR 116.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.28467

PM7_Total_Energy_ev -4993.36813

PM7_Electronic_Energy_ev -42807.1263

PM7_Dipole_Debye 24.38603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.311

PM7_LUMO_Energy_ev -4.326

PM7_COSMO_Area_square_ang 440.41

PM7_COSMO_Volue_cubic_ang 512.05

PM7_Electron_Affinity_ev 4.326

PM7_Ionization_Energy_ev 11.311

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -7.8185

PM7_Electronigativity_ev 7.8185

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 8.751459162491052

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

SMILES c1cc(ccc1Nc2nccc(n2)c3c[nH+]c(n3C(C)C)C)S(=O)(=O)NCCOC

Canonical_SMILES COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c(n1C(C)C)C

InChI 1/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)/p+1/fC20H27N6O3S/h22,24H/q+1

InChI_3D 1S/C20H27N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,22-23H,11-12H2,1-4H3,(H,21,24,25)

AuxInfo 1/1/N:15,16,14,17,1,2,3,4,5,6,18,19,7,20,12,8,9,10,11,13,22,21,26,25,23,24,27,28,29,30/E:(1,2)(5,6)(7,8)(27,28)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;s12;;;;;s18;s15s16;s7d12;s6d13;d10s13;s11s12s20;s8s13;s18;;;s17s19;s9s26d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s25;s26;s21;/rC:3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;;0,1.0051,0;.0566,-2.8329,0;2.6052,2.5026,0;2.611,4.513,0;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;-.8416,8.523,0;1.7522,7.0155,0;.8876,7.518,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;2.6023,1.5026,0;2.6167,6.513,0;3.6139,5.5101,0;1.6139,5.5159,0;.023,8.0205,0;2.6139,5.513,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-2.6776,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;-.5903,8.9553,0;-1.0928,8.0907,0;-1.2738,8.7742,0;1.5009,6.5832,0;2.0034,7.4478,0;1.1388,7.9503,0;.6363,7.0857,0;2.4741,-2.0476,0;3.0346,1.2513,0;3.0505,6.7617,0;.0711,-4.1895,0;

Duplicates DB07790_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.sdf

Formula	C₂₀H₂₇N₆O₃S
MW	431.53
InChIKey	LDXLQEXLXZCYSR-MTNXHNGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	4.6566
PSA	122.31
MR	116.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.28467
PM7_Total_Energy_ev	-4993.36813
PM7_Electronic_Energy_ev	-42807.1263
PM7_Dipole_Debye	24.38603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.311
PM7_LUMO_Energy_ev	-4.326
PM7_COSMO_Area_square_ang	440.41
PM7_COSMO_Volue_cubic_ang	512.05
PM7_Electron_Affinity_ev	4.326
PM7_Ionization_Energy_ev	11.311
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-7.8185
PM7_Electronigativity_ev	7.8185
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	8.751459162491052
OPENEYE_Name	4-[[4-(3-isopropyl-2-methyl-imidazol-1-ium-4-yl)pyrimidin-2-yl]amino]-~{N}-(2-methoxyethyl)benzenesulfonamide
SMILES	c1cc(ccc1Nc2nccc(n2)c3c[nH+]c(n3C(C)C)C)S(=O)(=O)NCCOC
Canonical_SMILES	COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1c[nH]c(n1C(C)C)C
InChI	1/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)/p+1/fC20H27N6O3S/h22,24H/q+1
InChI_3D	1S/C20H27N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,22-23H,11-12H2,1-4H3,(H,21,24,25)
AuxInfo	1/1/N:15,16,14,17,1,2,3,4,5,6,18,19,7,20,12,8,9,10,11,13,22,21,26,25,23,24,27,28,29,30/E:(1,2)(5,6)(7,8)(27,28)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;d7s10;;;s12;;;;;s18;s15s16;s7d12;s6d13;d10s13;s11s12s20;s8s13;s18;;;s17s19;s9s26d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s25;s26;s21;/rC:3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;;0,1.0051,0;.0566,-2.8329,0;2.6052,2.5026,0;2.611,4.513,0;.8674,-.4976,0;.8674,-2.2476,0;1.3673,-3.7881,0;1.7348,1.0051,0;2.3935,-5.2057,0;3.5798,-2.2129,0;2.9392,-3.4737,0;-.8416,8.523,0;1.7522,7.0155,0;.8876,7.518,0;2.6291,-2.523,0;.3657,-3.7854,0;.8674,1.5126,0;1.7348,0,0;1.6784,-2.8331,0;2.6023,1.5026,0;2.6167,6.513,0;3.6139,5.5101,0;1.6139,5.5159,0;.023,8.0205,0;2.6139,5.513,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-2.6776,0;1.9885,-5.4989,0;2.7985,-4.9125,0;2.6867,-5.6107,0;3.4248,-1.7375,0;3.7349,-2.6882,0;4.0552,-2.0578,0;3.4146,-3.3186,0;2.4639,-3.6287,0;3.0943,-3.949,0;-.5903,8.9553,0;-1.0928,8.0907,0;-1.2738,8.7742,0;1.5009,6.5832,0;2.0034,7.4478,0;1.1388,7.9503,0;.6363,7.0857,0;2.4741,-2.0476,0;3.0346,1.2513,0;3.0505,6.7617,0;.0711,-4.1895,0;
Duplicates	DB07790_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07790_p7.sdf