CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06677_t0 (5996)

Formula C₂₅H₂₃N₉O₆S

MW 577.57

InChIKey LFWCJABOXHSRGC-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 3.5487

PSA 208.49

MR 143.778

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.17683

PM7_Total_Energy_ev -7000.97334

PM7_Electronic_Energy_ev -69115.67652

PM7_Dipole_Debye 12.94298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 506.3

PM7_COSMO_Volue_cubic_ang 631.16

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 3.8818539736029205

OPENEYE_Name ~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1~{H}-tetrazol-5-yl)-4-pyridyl]pyrimidin-4-yl]-5-methyl-pyridine-2-sulfonamide

SMILES c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ccnc(c3)c4nnn[nH]4)NS(=O)(=O)c5ccc(cn5)C)OC

Canonical_SMILES OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccnc(c1)c1[nH]nnn1

InChI 1/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)/f/h30,32H

InChI_3D 1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)

AuxInfo 1/1/N:22,23,2,1,5,4,3,6,7,9,24,25,8,10,12,11,16,14,13,19,15,20,21,17,18,26,27,28,29,30,33,34,31,32,37,35,36,39,40,38,41/E:(30,31)(33,34)(36,37)/F:22,23,2,1,5,4,3,6,7,9,24,25,8,10,12,11,16,14,13,19,15,20,21,17,18,26,27,28,29,33,30,34,32,31,37,35,36,39,40,38,41/E:(36,37)/CRV:41.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s7d8;s3d10;d4;d5s13;;s8;d15;s15;s6;s11;s16;s12;;;s24;s9d16;s10d19;s17d20;d18s20;d21;s30;d31;s21s32;s17;;;s24;s13s15;s14s23;s18s25;s19s34d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s33;s34;s37;/rC:-7.5909,4.3626,0;-7.5982,5.3626,0;;-6.7241,3.8639,0;-6.7299,5.8691,0;-.8675,.4975,0;-3.4711,-1.0073,0;-5.2061,-1.0024,0;-3.4739,-2.0125,0;.8675,1.5027,0;-4.3372,-.5074,0;.8675,.4975,0;-5.8558,4.3703,0;-5.8542,5.3755,0;-4.3375,2.4975,0;-5.2089,-2.0076,0;-3.467,1.995,0;-5.2021,1.9951,0;-.8675,1.5027,0;-4.3343,.4926,0;-6.0778,-2.5026,0;1.7328,-.0038,0;-4.9948,6.8793,0;-7.8002,1.4949,0;-6.9342,1.995,0;-4.3429,-2.5178,0;0,2.0104,0;-3.4612,.9901,0;-5.2048,.9951,0;-6.9878,-2.0878,0;-7.6625,-2.8279,0;-7.1691,-3.6996,0;-6.1851,-3.4973,0;-2.6025,2.4976,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-8.6662,.9949,0;-4.339,3.4975,0;-4.9904,5.8793,0;-6.0682,2.495,0;-1.735,2.0001,0;-8.0228,4.1107,0;-8.0326,5.6101,0;0,-.5,0;-6.7226,3.3639,0;-6.7335,6.3691,0;-1.3001,.2469,0;-3.0377,-.7579,0;-5.638,-.7506,0;-3.0409,-2.2625,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.4948,6.8815,0;-5.4948,6.8771,0;-4.997,7.3793,0;-7.5501,1.0619,0;-8.0502,1.9279,0;-7.1842,2.428,0;-6.6841,1.562,0;-5.8151,-3.8336,0;-2.604,2.9976,0;-8.6661,.4949,0;

Duplicates DB06677_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.sdf

Formula	C₂₅H₂₃N₉O₆S
MW	577.57
InChIKey	LFWCJABOXHSRGC-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	3.5487
PSA	208.49
MR	143.778
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.17683
PM7_Total_Energy_ev	-7000.97334
PM7_Electronic_Energy_ev	-69115.67652
PM7_Dipole_Debye	12.94298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	506.3
PM7_COSMO_Volue_cubic_ang	631.16
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	3.8818539736029205
OPENEYE_Name	~{N}-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1~{H}-tetrazol-5-yl)-4-pyridyl]pyrimidin-4-yl]-5-methyl-pyridine-2-sulfonamide
SMILES	c1ccc(c(c1)Oc2c(nc(nc2OCCO)c3ccnc(c3)c4nnn[nH]4)NS(=O)(=O)c5ccc(cn5)C)OC
Canonical_SMILES	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccnc(c1)c1[nH]nnn1
InChI	1/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)/f/h30,32H
InChI_3D	1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
AuxInfo	1/1/N:22,23,2,1,5,4,3,6,7,9,24,25,8,10,12,11,16,14,13,19,15,20,21,17,18,26,27,28,29,30,33,34,31,32,37,35,36,39,40,38,41/E:(30,31)(33,34)(36,37)/F:22,23,2,1,5,4,3,6,7,9,24,25,8,10,12,11,16,14,13,19,15,20,21,17,18,26,27,28,29,33,30,34,32,31,37,35,36,39,40,38,41/E:(36,37)/CRV:41.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;;s7d8;s3d10;d4;d5s13;;s8;d15;s15;s6;s11;s16;s12;;;s24;s9d16;s10d19;s17d20;d18s20;d21;s30;d31;s21s32;s17;;;s24;s13s15;s14s23;s18s25;s19s34d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s33;s34;s37;/rC:-7.5909,4.3626,0;-7.5982,5.3626,0;;-6.7241,3.8639,0;-6.7299,5.8691,0;-.8675,.4975,0;-3.4711,-1.0073,0;-5.2061,-1.0024,0;-3.4739,-2.0125,0;.8675,1.5027,0;-4.3372,-.5074,0;.8675,.4975,0;-5.8558,4.3703,0;-5.8542,5.3755,0;-4.3375,2.4975,0;-5.2089,-2.0076,0;-3.467,1.995,0;-5.2021,1.9951,0;-.8675,1.5027,0;-4.3343,.4926,0;-6.0778,-2.5026,0;1.7328,-.0038,0;-4.9948,6.8793,0;-7.8002,1.4949,0;-6.9342,1.995,0;-4.3429,-2.5178,0;0,2.0104,0;-3.4612,.9901,0;-5.2048,.9951,0;-6.9878,-2.0878,0;-7.6625,-2.8279,0;-7.1691,-3.6996,0;-6.1851,-3.4973,0;-2.6025,2.4976,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-8.6662,.9949,0;-4.339,3.4975,0;-4.9904,5.8793,0;-6.0682,2.495,0;-1.735,2.0001,0;-8.0228,4.1107,0;-8.0326,5.6101,0;0,-.5,0;-6.7226,3.3639,0;-6.7335,6.3691,0;-1.3001,.2469,0;-3.0377,-.7579,0;-5.638,-.7506,0;-3.0409,-2.2625,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.4948,6.8815,0;-5.4948,6.8771,0;-4.997,7.3793,0;-7.5501,1.0619,0;-8.0502,1.9279,0;-7.1842,2.428,0;-6.6841,1.562,0;-5.8151,-3.8336,0;-2.604,2.9976,0;-8.6661,.4949,0;
Duplicates	DB06677_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06677_t0.sdf