CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08064_t1 (7601)

Formula C₂₀H₂₂ClN₅O₂

MW 399.88

InChIKey NTMADESEDXKNFZ-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.1246

PSA 91.93

MR 110.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.80779

PM7_Total_Energy_ev -4540.86243

PM7_Electronic_Energy_ev -34648.69838

PM7_Dipole_Debye 8.13163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 424.34

PM7_COSMO_Volue_cubic_ang 466.88

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.627072076372315

OPENEYE_Name 1-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-3-[4-chloro-3-(3-pyridyloxymethyl)phenyl]urea

SMILES c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)Nc3cc([nH]n3)C(C)(C)C

Canonical_SMILES O=C(Nc1n[nH]c(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl

InChI 1/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)/f/h23-25H

InChI_3D 1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)

AuxInfo 1/1/N:16,17,18,1,3,2,4,7,5,6,8,19,9,10,11,12,13,14,15,20,28,21,24,25,22,23,26,27/E:(1,2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s5;s2d5;s3d8;s4d9;d6;s6;;;;;s9;s13s16s17s18;d7s8;s13;d14s22;s10s15;s14s15;d15;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s24;s25;/rC:-.8675,.4975,0;5.2087,1.986,0;;4.3404,2.4925,0;4.3346,.4873,0;8.7714,1.9651,0;-.8675,1.5027,0;.8675,1.5027,0;3.4663,.9937,0;5.2014,.986,0;.8675,.4975,0;3.4648,1.9989,0;9.7518,2.1694,0;8.6655,.9708,0;6.9334,.9784,0;11.3804,3.3568,0;9.5556,4.1754,0;10.8773,4.6785,0;2.5995,.495,0;10.468,3.7661,0;0,2.0104,0;10.2512,1.3012,0;9.5763,.5571,0;6.0652,.4822,0;7.7973,.4746,0;6.9378,1.9784,0;1.7328,-.0038,0;2.601,2.5027,0;-1.3001,.2469,0;5.6432,2.2335,0;0,-.5,0;4.3441,2.9924,0;4.3331,-.0127,0;8.4007,2.3006,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.1758,2.9006,0;11.5851,3.813,0;11.8366,3.1522,0;9.7603,4.6316,0;9.351,3.7192,0;9.0994,4.38,0;11.3335,4.4739,0;10.4211,4.8832,0;11.0819,5.1347,0;2.8489,.0616,0;2.3502,.9284,0;10.7483,1.2477,0;6.063,-.0178,0;7.7951,-.0254,0;

Duplicates DB08064_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.sdf

Formula	C₂₀H₂₂ClN₅O₂
MW	399.88
InChIKey	NTMADESEDXKNFZ-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.1246
PSA	91.93
MR	110.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.80779
PM7_Total_Energy_ev	-4540.86243
PM7_Electronic_Energy_ev	-34648.69838
PM7_Dipole_Debye	8.13163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	424.34
PM7_COSMO_Volue_cubic_ang	466.88
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.627072076372315
OPENEYE_Name	1-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-3-[4-chloro-3-(3-pyridyloxymethyl)phenyl]urea
SMILES	c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)Nc3cc([nH]n3)C(C)(C)C
Canonical_SMILES	O=C(Nc1n[nH]c(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl
InChI	1/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)/f/h23-25H
InChI_3D	1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
AuxInfo	1/1/N:16,17,18,1,3,2,4,7,5,6,8,19,9,10,11,12,13,14,15,20,28,21,24,25,22,23,26,27/E:(1,2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s5;s2d5;s3d8;s4d9;d6;s6;;;;;s9;s13s16s17s18;d7s8;s13;d14s22;s10s15;s14s15;d15;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s24;s25;/rC:-.8675,.4975,0;5.2087,1.986,0;;4.3404,2.4925,0;4.3346,.4873,0;8.7714,1.9651,0;-.8675,1.5027,0;.8675,1.5027,0;3.4663,.9937,0;5.2014,.986,0;.8675,.4975,0;3.4648,1.9989,0;9.7518,2.1694,0;8.6655,.9708,0;6.9334,.9784,0;11.3804,3.3568,0;9.5556,4.1754,0;10.8773,4.6785,0;2.5995,.495,0;10.468,3.7661,0;0,2.0104,0;10.2512,1.3012,0;9.5763,.5571,0;6.0652,.4822,0;7.7973,.4746,0;6.9378,1.9784,0;1.7328,-.0038,0;2.601,2.5027,0;-1.3001,.2469,0;5.6432,2.2335,0;0,-.5,0;4.3441,2.9924,0;4.3331,-.0127,0;8.4007,2.3006,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.1758,2.9006,0;11.5851,3.813,0;11.8366,3.1522,0;9.7603,4.6316,0;9.351,3.7192,0;9.0994,4.38,0;11.3335,4.4739,0;10.4211,4.8832,0;11.0819,5.1347,0;2.8489,.0616,0;2.3502,.9284,0;10.7483,1.2477,0;6.063,-.0178,0;7.7951,-.0254,0;
Duplicates	DB08064_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08064_t1.sdf