CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00862_p7_t0 (989)

Formula C₂₃H₃₃N₆O₄S

MW 489.61

InChIKey SECKRCOLJRRGGV-CTIJCBQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.2412

PSA 122.48

MR 139.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.60183

PM7_Total_Energy_ev -5737.48619

PM7_Electronic_Energy_ev -55604.23302

PM7_Dipole_Debye 16.98566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.919

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 475.13

PM7_COSMO_Volue_cubic_ang 574.39

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 10.919

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 7.487283022154103

OPENEYE_Name 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1~{H}-imidazo[5,1-f][1,2,4]triazin-4-one

SMILES c1cc(cc(c1OCC)c2nc(=O)c3c(nc(n3[nH]2)CCC)C)S(=O)(=O)N4CC[NH+](CC4)CC

Canonical_SMILES CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CC[NH+](CC1)CC

InChI 1/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/p+1/fC23H33N6O4S/h26-27H/q+1

InChI_3D 1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/p+1

AuxInfo 1/1/N:17,18,19,16,21,22,23,20,2,1,12,13,14,15,3,8,6,4,5,9,7,10,11,24,25,27,28,29,26,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;s7;;;s12;s13;s8;;;;s9;s17s20;s18;s19;s8d9;d10s11;s7s9;s10s26;s12s13s22;s14s15;d11;;;s5s23;s6s29d31d32;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:-2.6025,.4899,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;-1.7328,-.0038,0;-1.7416,2.0066,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,-1.5037,0;-2.6242,5.5055,0;-.8895,5.513,0;-2.6199,4.5004,0;-.8851,4.5079,0;3.0028,-2.2695,0;3.6209,3.1641,0;-3.5399,8.1122,0;-3.4561,-2.0113,0;3.0028,1.262,0;3.3119,2.2131,0;-2.8923,7.3502,0;-2.5923,-1.5076,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;-1.7591,6.0167,0;-1.7503,4.0066,0;.8674,-2.5037,0;-2.7459,3.0022,0;-.7459,3.0109,0;-1.7284,-1.0038,0;-1.7459,3.0066,0;-3.034,.2374,0;-3.0417,1.7419,0;-.4392,1.7533,0;-3.1161,5.4155,0;-2.7991,5.9739,0;-.7187,5.983,0;-.3968,5.4274,0;-2.7879,4.0295,0;-3.1127,4.5846,0;-.393,4.5965,0;-.7129,4.0385,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7755,3.6397,0;-3.1589,8.436,0;-3.9209,7.7884,0;-3.8637,8.4932,0;-3.2042,-2.4433,0;-3.708,-1.5794,0;-3.888,-2.2632,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7874,2.0586,0;2.8364,2.3676,0;-2.5113,7.674,0;-3.2733,7.0264,0;-2.3404,-1.9395,0;-2.8442,-1.0756,0;.868,1.0079,0;-1.4386,6.4005,0;

Duplicates DB00862_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.sdf

Formula	C₂₃H₃₃N₆O₄S
MW	489.61
InChIKey	SECKRCOLJRRGGV-CTIJCBQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.2412
PSA	122.48
MR	139.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.60183
PM7_Total_Energy_ev	-5737.48619
PM7_Electronic_Energy_ev	-55604.23302
PM7_Dipole_Debye	16.98566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.919
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	475.13
PM7_COSMO_Volue_cubic_ang	574.39
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	10.919
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	7.487283022154103
OPENEYE_Name	2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1~{H}-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES	c1cc(cc(c1OCC)c2nc(=O)c3c(nc(n3[nH]2)CCC)C)S(=O)(=O)N4CC[NH+](CC4)CC
Canonical_SMILES	CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CC[NH+](CC1)CC
InChI	1/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/p+1/fC23H33N6O4S/h26-27H/q+1
InChI_3D	1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)/p+1
AuxInfo	1/1/N:17,18,19,16,21,22,23,20,2,1,12,13,14,15,3,8,6,4,5,9,7,10,11,24,25,27,28,29,26,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;s7;;;s12;s13;s8;;;;s9;s17s20;s18;s19;s8d9;d10s11;s7s9;s10s26;s12s13s22;s14s15;d11;;;s5s23;s6s29d31d32;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:-2.6025,.4899,0;-2.6068,1.4951,0;-.8719,1.5027,0;-.8675,.4975,0;-1.7328,-.0038,0;-1.7416,2.0066,0;1.736,-1.0071,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,-1.5037,0;-2.6242,5.5055,0;-.8895,5.513,0;-2.6199,4.5004,0;-.8851,4.5079,0;3.0028,-2.2695,0;3.6209,3.1641,0;-3.5399,8.1122,0;-3.4561,-2.0113,0;3.0028,1.262,0;3.3119,2.2131,0;-2.8923,7.3502,0;-2.5923,-1.5076,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;-1.7591,6.0167,0;-1.7503,4.0066,0;.8674,-2.5037,0;-2.7459,3.0022,0;-.7459,3.0109,0;-1.7284,-1.0038,0;-1.7459,3.0066,0;-3.034,.2374,0;-3.0417,1.7419,0;-.4392,1.7533,0;-3.1161,5.4155,0;-2.7991,5.9739,0;-.7187,5.983,0;-.3968,5.4274,0;-2.7879,4.0295,0;-3.1127,4.5846,0;-.393,4.5965,0;-.7129,4.0385,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.1454,3.3187,0;4.0965,3.0096,0;3.7755,3.6397,0;-3.1589,8.436,0;-3.9209,7.7884,0;-3.8637,8.4932,0;-3.2042,-2.4433,0;-3.708,-1.5794,0;-3.888,-2.2632,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7874,2.0586,0;2.8364,2.3676,0;-2.5113,7.674,0;-3.2733,7.0264,0;-2.3404,-1.9395,0;-2.8442,-1.0756,0;.868,1.0079,0;-1.4386,6.4005,0;
Duplicates	DB00862_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p7_t0.sdf