CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00862_p0_t0 (987)

Formula C₂₃H₃₂N₆O₄S

MW 488.6

InChIKey SECKRCOLJRRGGV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.027

PSA 121.28

MR 138.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.82639

PM7_Total_Energy_ev -5729.98134

PM7_Electronic_Energy_ev -54601.89954

PM7_Dipole_Debye 11.18616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 478.11

PM7_COSMO_Volue_cubic_ang 565.98

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.3393012173012173

OPENEYE_Name 2-[2-ethoxy-5-(4-ethylpiperazin-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)N4CCN(CC4)CC

Canonical_SMILES CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(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)/f/h26H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8895,5.5229,0;-2.6243,5.5154,0;-.8851,4.5178,0;-2.6199,4.5103,0;3.0028,-2.2695,0;3.6209,3.1641,0;-1.7678,8.0167,0;-3.4561,-2.0113,0;3.0028,1.262,0;3.3119,2.2131,0;-1.7634,7.0167,0;-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;-.7214,5.9938,0;-.3966,5.4387,0;-3.1164,5.4268,0;-2.7965,5.9848,0;-.3933,4.6078,0;-.7102,4.0494,0;-2.7907,4.0403,0;-3.1125,4.5959,0;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;-2.2678,8.0145,0;-1.2678,8.0189,0;-1.77,8.5167,0;-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;-1.2634,7.0189,0;-2.2634,7.0146,0;-2.3404,-1.9395,0;-2.8442,-1.0756,0;.868,1.0079,0;

Duplicates DB00862_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.sdf

Formula	C₂₃H₃₂N₆O₄S
MW	488.6
InChIKey	SECKRCOLJRRGGV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.027
PSA	121.28
MR	138.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.82639
PM7_Total_Energy_ev	-5729.98134
PM7_Electronic_Energy_ev	-54601.89954
PM7_Dipole_Debye	11.18616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	478.11
PM7_COSMO_Volue_cubic_ang	565.98
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.3393012173012173
OPENEYE_Name	2-[2-ethoxy-5-(4-ethylpiperazin-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)N4CCN(CC4)CC
Canonical_SMILES	CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(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)/f/h26H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8895,5.5229,0;-2.6243,5.5154,0;-.8851,4.5178,0;-2.6199,4.5103,0;3.0028,-2.2695,0;3.6209,3.1641,0;-1.7678,8.0167,0;-3.4561,-2.0113,0;3.0028,1.262,0;3.3119,2.2131,0;-1.7634,7.0167,0;-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;-.7214,5.9938,0;-.3966,5.4387,0;-3.1164,5.4268,0;-2.7965,5.9848,0;-.3933,4.6078,0;-.7102,4.0494,0;-2.7907,4.0403,0;-3.1125,4.5959,0;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;-2.2678,8.0145,0;-1.2678,8.0189,0;-1.77,8.5167,0;-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;-1.2634,7.0189,0;-2.2634,7.0146,0;-2.3404,-1.9395,0;-2.8442,-1.0756,0;.868,1.0079,0;
Duplicates	DB00862_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t0.sdf