CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00862_p0_t1 (988)

Formula C₂₃H₃₃N₆O₄S

MW 489.61

InChIKey SECKRCOLJRRGGV-KVSHZYNPNA-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 3.17

logP 3.2412

PSA 122.48

MR 139.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.39789

PM7_Total_Energy_ev -5738.16277

PM7_Electronic_Energy_ev -55637.19404

PM7_Dipole_Debye 23.57621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 477.36

PM7_COSMO_Volue_cubic_ang 582.23

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 6.703

PM7_Global_Hardness_ev 3.3515

PM7_Global_Softness_ev 0.2983738624496494

PM7_Chemical_Potential_ev -7.3915

PM7_Electronigativity_ev 7.3915

PM7_Back_Donation_Energy_ev -0.837875

PM7_Electrophilicity_ev 8.150719416679099

OPENEYE_Name 2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-3~{H}-imidazo[5,1-f][1,2,4]triazin-4-one

SMILES c1cc(cc(c1OCC)c2nn3c(c(nc3CCC)C)c(=O)[nH]2)S(=O)(=O)N4CC[NH+](CC4)CC

Canonical_SMILES CCOc1ccc(cc1c1[nH]c(=O)c2n(n1)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/h25,27H/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:17,18,19,16,21,22,23,20,2,1,14,15,12,13,3,8,6,4,5,9,7,10,11,24,27,25,29,28,26,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;s7;;;s12;s13;s8;;;;s9;s17s20;s18;s19;s8d9;d10;s7s9s25;s10s11;s12s13;s14s15s22;d11;;;s5s23;s6s28d31d32;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;s29;/rC:-2.6003,-.5011,0;-2.6004,-1.5063,0;-.8654,-1.5064,0;-.8653,-.5012,0;-1.7328,-.0037,0;-1.7329,-2.0141,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;;.868,1.5137,0;-2.6004,-4.5116,0;-.8656,-4.5117,0;-2.6005,-5.5167,0;-.8657,-5.5168,0;3.0029,2.2678,0;3.6207,-3.1658,0;-3.5049,-8.1274,0;-3.4648,1.9964,0;3.0028,-1.2637,0;3.3117,-2.2147,0;-2.8606,-7.3626,0;-2.5988,1.4964,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;0,1.0058,0;-1.733,-4.0141,0;-1.7331,-6.0243,0;.868,2.5137,0;-.7329,-3.0141,0;-2.7329,-3.014,0;-1.7328,.9963,0;-1.7329,-3.0141,0;-3.033,-.2505,0;-3.0341,-1.755,0;-.4316,-1.7552,0;-2.7705,-4.0415,0;-3.0929,-4.598,0;-.3731,-4.5981,0;-.6955,-4.0416,0;-3.0927,-5.4289,0;-2.7733,-5.9859,0;-.6929,-5.986,0;-.3734,-5.4291,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.1452,-3.3203,0;4.0962,-3.0113,0;3.7752,-3.6414,0;-3.8873,-7.8052,0;-3.1225,-8.4495,0;-3.8271,-8.5098,0;-3.7148,1.5634,0;-3.2147,2.4294,0;-3.8978,2.2464,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.7873,-2.0603,0;2.8362,-2.3692,0;-2.4782,-7.6848,0;-3.243,-7.0405,0;-2.3487,1.9294,0;-2.8488,1.0634,0;-.4337,1.2545,0;-1.411,-6.4067,0;

Duplicates DB00862_p0_t1;DB00862_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.sdf

Formula	C₂₃H₃₃N₆O₄S
MW	489.61
InChIKey	SECKRCOLJRRGGV-KVSHZYNPNA-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	3.17
logP	3.2412
PSA	122.48
MR	139.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.39789
PM7_Total_Energy_ev	-5738.16277
PM7_Electronic_Energy_ev	-55637.19404
PM7_Dipole_Debye	23.57621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	477.36
PM7_COSMO_Volue_cubic_ang	582.23
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	6.703
PM7_Global_Hardness_ev	3.3515
PM7_Global_Softness_ev	0.2983738624496494
PM7_Chemical_Potential_ev	-7.3915
PM7_Electronigativity_ev	7.3915
PM7_Back_Donation_Energy_ev	-0.837875
PM7_Electrophilicity_ev	8.150719416679099
OPENEYE_Name	2-[2-ethoxy-5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-3~{H}-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES	c1cc(cc(c1OCC)c2nn3c(c(nc3CCC)C)c(=O)[nH]2)S(=O)(=O)N4CC[NH+](CC4)CC
Canonical_SMILES	CCOc1ccc(cc1c1[nH]c(=O)c2n(n1)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/h25,27H/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:17,18,19,16,21,22,23,20,2,1,14,15,12,13,3,8,6,4,5,9,7,10,11,24,27,25,29,28,26,30,31,32,33,34/E:(11,12)(13,14)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;s7;;;s12;s13;s8;;;;s9;s17s20;s18;s19;s8d9;d10;s7s9s25;s10s11;s12s13;s14s15s22;d11;;;s5s23;s6s28d31d32;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;s29;/rC:-2.6003,-.5011,0;-2.6004,-1.5063,0;-.8654,-1.5064,0;-.8653,-.5012,0;-1.7328,-.0037,0;-1.7329,-2.0141,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;;.868,1.5137,0;-2.6004,-4.5116,0;-.8656,-4.5117,0;-2.6005,-5.5167,0;-.8657,-5.5168,0;3.0029,2.2678,0;3.6207,-3.1658,0;-3.5049,-8.1274,0;-3.4648,1.9964,0;3.0028,-1.2637,0;3.3117,-2.2147,0;-2.8606,-7.3626,0;-2.5988,1.4964,0;3.2858,.5022,0;.868,-.4979,0;1.736,-.0013,0;0,1.0058,0;-1.733,-4.0141,0;-1.7331,-6.0243,0;.868,2.5137,0;-.7329,-3.0141,0;-2.7329,-3.014,0;-1.7328,.9963,0;-1.7329,-3.0141,0;-3.033,-.2505,0;-3.0341,-1.755,0;-.4316,-1.7552,0;-2.7705,-4.0415,0;-3.0929,-4.598,0;-.3731,-4.5981,0;-.6955,-4.0416,0;-3.0927,-5.4289,0;-2.7733,-5.9859,0;-.6929,-5.986,0;-.3734,-5.4291,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;3.1452,-3.3203,0;4.0962,-3.0113,0;3.7752,-3.6414,0;-3.8873,-7.8052,0;-3.1225,-8.4495,0;-3.8271,-8.5098,0;-3.7148,1.5634,0;-3.2147,2.4294,0;-3.8978,2.2464,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.7873,-2.0603,0;2.8362,-2.3692,0;-2.4782,-7.6848,0;-3.243,-7.0405,0;-2.3487,1.9294,0;-2.8488,1.0634,0;-.4337,1.2545,0;-1.411,-6.4067,0;
Duplicates	DB00862_p0_t1;DB00862_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00862_p0_t1.sdf