CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107161 (7619)

Formula C₂₆H₂₈N₄O₂

MW 428.53

InChIKey ZDKLWDSXXJAOQM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 6.43

PSA 68.18

MR 130.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.77528

PM7_Total_Energy_ev -4905.66852

PM7_Electronic_Energy_ev -43679.84464

PM7_Dipole_Debye 4.0507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 466.29

PM7_COSMO_Volue_cubic_ang 525.37

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.788841201716738

OPENEYE_Name 1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-(3-methoxy-1-naphthyl)urea

SMILES c1ccc2c(c1)cc(cc2NC(=O)Nc3cc(nn3c4ccc(cc4)C)C(C)(C)C)OC

Canonical_SMILES COc1cc(NC(=O)Nc2cc(nn2c2ccc(cc2)C)C(C)(C)C)c2c(c1)cccc2

InChI 1/C26H28N4O2/c1-17-10-12-19(13-11-17)30-24(16-23(29-30)26(2,3)4)28-25(31)27-22-15-20(32-5)14-18-8-6-7-9-21(18)22/h6-16H,1-5H3,(H2,27,28,31)/f/h27-28H

InChI_3D 1S/C26H28N4O2/c1-17-10-12-19(13-11-17)30-24(16-23(29-30)26(2,3)4)28-25(31)27-22-15-20(32-5)14-18-8-6-7-9-21(18)22/h6-16H,1-5H3,(H2,27,28,31)

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,14,12,15,17,13,16,18,19,20,26,29,30,27,28,31,32/E:(2,3,4)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d4s12;s5d6;s7d8;d10s13;d9s10;s11;d11;;s14;;;;;s18s22s23s24;d18;s15s19s27;s16s20;s19s20;d20;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-3.2131,-3.0507,0;-2.8028,-2.1324,0;-2.6279,-3.8683,0;-1.8074,-2.032,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.0449,-4.5744,0;.3688,-3.552,0;;-1.6283,-3.7588,0;-1.2168,-2.8411,0;4.1777,1.8781,0;2.2648,1.2595,0;-.222,-2.7392,0;-.0427,-4.4697,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;5.1292,2.1857,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;.1356,-6.1925,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;.1858,-1.8261,0;1.5883,-.8097,0;1.7673,-2.5325,0;.5438,-5.2796,0;-3.7106,-3.1008,0;-3.0956,-1.7271,0;-2.8318,-4.3248,0;-1.6035,-1.5754,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.2501,-5.0304,0;.8661,-3.5003,0;-.2944,-.4041,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;-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;-.3208,-5.9884,0;.5921,-6.3966,0;-.0685,-6.649,0;-.1076,-1.4212,0;2.0856,-.7581,0;

Duplicates CHEMBL107161

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.sdf

Formula	C₂₆H₂₈N₄O₂
MW	428.53
InChIKey	ZDKLWDSXXJAOQM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	6.43
PSA	68.18
MR	130.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.77528
PM7_Total_Energy_ev	-4905.66852
PM7_Electronic_Energy_ev	-43679.84464
PM7_Dipole_Debye	4.0507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	466.29
PM7_COSMO_Volue_cubic_ang	525.37
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.788841201716738
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-(3-methoxy-1-naphthyl)urea
SMILES	c1ccc2c(c1)cc(cc2NC(=O)Nc3cc(nn3c4ccc(cc4)C)C(C)(C)C)OC
Canonical_SMILES	COc1cc(NC(=O)Nc2cc(nn2c2ccc(cc2)C)C(C)(C)C)c2c(c1)cccc2
InChI	1/C26H28N4O2/c1-17-10-12-19(13-11-17)30-24(16-23(29-30)26(2,3)4)28-25(31)27-22-15-20(32-5)14-18-8-6-7-9-21(18)22/h6-16H,1-5H3,(H2,27,28,31)/f/h27-28H
InChI_3D	1S/C26H28N4O2/c1-17-10-12-19(13-11-17)30-24(16-23(29-30)26(2,3)4)28-25(31)27-22-15-20(32-5)14-18-8-6-7-9-21(18)22/h6-16H,1-5H3,(H2,27,28,31)
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,14,12,15,17,13,16,18,19,20,26,29,30,27,28,31,32/E:(2,3,4)(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;d3s9;d4s12;s5d6;s7d8;d10s13;d9s10;s11;d11;;s14;;;;;s18s22s23s24;d18;s15s19s27;s16s20;s19s20;d20;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-3.2131,-3.0507,0;-2.8028,-2.1324,0;-2.6279,-3.8683,0;-1.8074,-2.032,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.0449,-4.5744,0;.3688,-3.552,0;;-1.6283,-3.7588,0;-1.2168,-2.8411,0;4.1777,1.8781,0;2.2648,1.2595,0;-.222,-2.7392,0;-.0427,-4.4697,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;5.1292,2.1857,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;.1356,-6.1925,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;.1858,-1.8261,0;1.5883,-.8097,0;1.7673,-2.5325,0;.5438,-5.2796,0;-3.7106,-3.1008,0;-3.0956,-1.7271,0;-2.8318,-4.3248,0;-1.6035,-1.5754,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.2501,-5.0304,0;.8661,-3.5003,0;-.2944,-.4041,0;4.9753,2.6615,0;5.283,1.71,0;5.6049,2.3396,0;-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;-.3208,-5.9884,0;.5921,-6.3966,0;-.0685,-6.649,0;-.1076,-1.4212,0;2.0856,-.7581,0;
Duplicates	CHEMBL107161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107161.sdf