CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06883 (6209)

Formula C₂₀H₂₃N₅O

MW 349.43

InChIKey DHNYNLNKNQJSHF-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.1232

PSA 84.97

MR 105.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.61323

PM7_Total_Energy_ev -3992.51989

PM7_Electronic_Energy_ev -32326.23219

PM7_Dipole_Debye 5.41796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 386.88

PM7_COSMO_Volue_cubic_ang 429.41

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.4863174287810246

OPENEYE_Name 1-[2-(3-aminophenyl)-5-~{tert}-butyl-pyrazol-3-yl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)Nc2cc(nn2c3cccc(c3)N)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1

InChI 1/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)/f/h22-23H

InChI_3D 1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)

AuxInfo 1/1/N:17,18,19,1,2,3,4,8,6,7,5,9,10,13,12,11,14,15,16,20,23,24,25,21,22,26/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;s10;d10;;;;;s14s17s18s19;d14;s11s15s21;s13;s12s16;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;s24;s25;/rC:.5395,-5.2812,0;1.5345,-5.1807,0;-.0497,-4.4731,0;3.9608,.8939,0;3.008,.5904,0;1.9445,-4.2629,0;.3603,-3.5553,0;4.1726,1.8766,0;2.4766,2.2421,0;;2.2648,1.2595,0;1.3594,-3.4456,0;3.4316,2.5556,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;3.6423,3.5332,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;.3356,-5.7377,0;1.8273,-5.586,0;-.5469,-4.5255,0;4.331,.5578,0;2.9026,.1016,0;2.4419,-4.2127,0;.0657,-3.1513,0;4.6491,2.0283,0;2.105,2.5766,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;4.1183,3.6863,0;3.2717,3.8688,0;2.2646,-2.4808,0;2.0856,-.7581,0;

Duplicates DB06883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.sdf

Formula	C₂₀H₂₃N₅O
MW	349.43
InChIKey	DHNYNLNKNQJSHF-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.1232
PSA	84.97
MR	105.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.61323
PM7_Total_Energy_ev	-3992.51989
PM7_Electronic_Energy_ev	-32326.23219
PM7_Dipole_Debye	5.41796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	386.88
PM7_COSMO_Volue_cubic_ang	429.41
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.4863174287810246
OPENEYE_Name	1-[2-(3-aminophenyl)-5-~{tert}-butyl-pyrazol-3-yl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2cc(nn2c3cccc(c3)N)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1
InChI	1/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)/f/h22-23H
InChI_3D	1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
AuxInfo	1/1/N:17,18,19,1,2,3,4,8,6,7,5,9,10,13,12,11,14,15,16,20,23,24,25,21,22,26/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;s10;d10;;;;;s14s17s18s19;d14;s11s15s21;s13;s12s16;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;s24;s25;/rC:.5395,-5.2812,0;1.5345,-5.1807,0;-.0497,-4.4731,0;3.9608,.8939,0;3.008,.5904,0;1.9445,-4.2629,0;.3603,-3.5553,0;4.1726,1.8766,0;2.4766,2.2421,0;;2.2648,1.2595,0;1.3594,-3.4456,0;3.4316,2.5556,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;3.6423,3.5332,0;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;.3356,-5.7377,0;1.8273,-5.586,0;-.5469,-4.5255,0;4.331,.5578,0;2.9026,.1016,0;2.4419,-4.2127,0;.0657,-3.1513,0;4.6491,2.0283,0;2.105,2.5766,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;4.1183,3.6863,0;3.2717,3.8688,0;2.2646,-2.4808,0;2.0856,-.7581,0;
Duplicates	DB06883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06883.sdf