CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102547 (2690)

Formula C₂₄H₂₄N₄O

MW 384.48

InChIKey RTEBQURMARYTDH-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 6.113

PSA 58.95

MR 119.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.89101

PM7_Total_Energy_ev -4310.68855

PM7_Electronic_Energy_ev -36085.58611

PM7_Dipole_Debye 4.02915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 419.95

PM7_COSMO_Volue_cubic_ang 468.83

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.9330061435444024

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

SMILES c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc4ccccc4c3

Canonical_SMILES O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Nc1ccc2c(c1)cccc2

InChI 1/C24H24N4O/c1-24(2,3)21-16-22(28(27-21)20-11-5-4-6-12-20)26-23(29)25-19-14-13-17-9-7-8-10-18(17)15-19/h4-16H,1-3H3,(H2,25,26,29)/f/h25-26H

InChI_3D 1S/C24H24N4O/c1-24(2,3)21-16-22(28(27-21)20-11-5-4-6-12-20)26-23(29)25-19-14-13-17-9-7-8-10-18(17)15-19/h4-16H,1-3H3,(H2,25,26,29)

AuxInfo 1/1/N:21,22,23,1,4,5,2,3,6,7,9,10,8,11,12,13,14,15,17,16,18,19,20,24,27,28,25,26,29/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13;d13;;;;;s18s21s22s23;d18;s16s19s25;s17s20;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:4.1777,1.8781,0;.7168,-7.0048,0;1.7171,-6.9006,0;3.9712,.8996,0;3.4374,2.5504,0;.1318,-6.1931,0;2.1322,-5.9848,0;-.0492,-4.4667,0;3.0148,.5903,0;2.4809,2.2411,0;.359,-3.5485,0;1.9516,-4.2609,0;;.5368,-5.277,0;1.5373,-5.1741,0;2.2648,1.2595,0;1.3594,-3.4456,0;-.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;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;4.6534,2.0319,0;.5124,-7.4611,0;2.0094,-7.3062,0;4.3428,.565,0;3.5427,3.0392,0;-.3655,-6.2451,0;2.6296,-5.933,0;-.5465,-4.5185,0;2.9116,.101,0;2.1108,2.5773,0;.0655,-3.1437,0;2.449,-4.2104,0;-.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;2.2646,-2.4808,0;2.0856,-.7581,0;

Duplicates CHEMBL102547

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.sdf

Formula	C₂₄H₂₄N₄O
MW	384.48
InChIKey	RTEBQURMARYTDH-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	6.113
PSA	58.95
MR	119.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.89101
PM7_Total_Energy_ev	-4310.68855
PM7_Electronic_Energy_ev	-36085.58611
PM7_Dipole_Debye	4.02915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	419.95
PM7_COSMO_Volue_cubic_ang	468.83
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.9330061435444024
OPENEYE_Name	1-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-3-(2-naphthyl)urea
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc4ccccc4c3
Canonical_SMILES	O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)Nc1ccc2c(c1)cccc2
InChI	1/C24H24N4O/c1-24(2,3)21-16-22(28(27-21)20-11-5-4-6-12-20)26-23(29)25-19-14-13-17-9-7-8-10-18(17)15-19/h4-16H,1-3H3,(H2,25,26,29)/f/h25-26H
InChI_3D	1S/C24H24N4O/c1-24(2,3)21-16-22(28(27-21)20-11-5-4-6-12-20)26-23(29)25-19-14-13-17-9-7-8-10-18(17)15-19/h4-16H,1-3H3,(H2,25,26,29)
AuxInfo	1/1/N:21,22,23,1,4,5,2,3,6,7,9,10,8,11,12,13,14,15,17,16,18,19,20,24,27,28,25,26,29/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;;d6s8;d7s12s14;d9s10;s11d12;s13;d13;;;;;s18s21s22s23;d18;s16s19s25;s17s20;s19s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/rC:4.1777,1.8781,0;.7168,-7.0048,0;1.7171,-6.9006,0;3.9712,.8996,0;3.4374,2.5504,0;.1318,-6.1931,0;2.1322,-5.9848,0;-.0492,-4.4667,0;3.0148,.5903,0;2.4809,2.2411,0;.359,-3.5485,0;1.9516,-4.2609,0;;.5368,-5.277,0;1.5373,-5.1741,0;2.2648,1.2595,0;1.3594,-3.4456,0;-.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;1.7673,-2.5325,0;1.5883,-.8097,0;.1858,-1.8261,0;4.6534,2.0319,0;.5124,-7.4611,0;2.0094,-7.3062,0;4.3428,.565,0;3.5427,3.0392,0;-.3655,-6.2451,0;2.6296,-5.933,0;-.5465,-4.5185,0;2.9116,.101,0;2.1108,2.5773,0;.0655,-3.1437,0;2.449,-4.2104,0;-.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;2.2646,-2.4808,0;2.0856,-.7581,0;
Duplicates	CHEMBL102547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102547.sdf