CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110005 (10789)

Formula C₂₀H₁₈N₄O₂

MW 346.39

InChIKey RRJSRGBAWSZYKN-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.02

logP 4.9317

PSA 72.09

MR 102.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.73564

PM7_Total_Energy_ev -4033.64543

PM7_Electronic_Energy_ev -29866.06397

PM7_Dipole_Debye 4.70608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 373.69

PM7_COSMO_Volue_cubic_ang 404.87

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.465822882894566

OPENEYE_Name 1-(1-methyl-3-oxazol-5-yl-indol-6-yl)-3-(p-tolyl)urea

SMILES c1cc(cc2c1c(cn2C)c3cnco3)NC(=O)Nc4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(cc1)C)Nc1ccc2c(c1)n(C)cc2c1cnco1

InChI 1/C20H18N4O2/c1-13-3-5-14(6-4-13)22-20(25)23-15-7-8-16-17(19-10-21-12-26-19)11-24(2)18(16)9-15/h3-12H,1-2H3,(H2,22,23,25)/f/h22-23H

InChI_3D 1S/C20H18N4O2/c1-13-3-5-14(6-4-13)22-20(25)23-15-7-8-16-17(19-10-21-12-26-19)11-24(2)18(16)9-15/h3-12H,1-2H3,(H2,22,23,25)

AuxInfo 1/1/N:19,20,2,3,5,6,4,1,7,8,9,10,13,15,16,11,12,14,17,18,21,23,24,22,25,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;d9s11;s2d3;s7d11;s5d6;s4d7;d8s12;;s13;;s8d10;s9s14s20;s15s18;s16s18;d18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.868,-.4978,0;-5.208,.9852,0;-4.3361,-.5147,0;;-4.339,1.4904,0;-3.467,-.0096,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;2.6938,-.3125,0;-5.2022,-.0148,0;1.736,1.0058,0;-3.4641,.9956,0;0,1.0058,0;3.0028,-1.2636,0;-1.732,1.0007,0;-6.0667,-.5173,0;3.0028,2.268,0;3.0007,-2.8812,0;2.6938,1.3169,0;-2.5995,1.4981,0;-.8675,1.5032,0;-1.7291,.0007,0;3.955,-1.5698,0;.8677,-.9978,0;-5.6421,1.2333,0;-4.3353,-1.0147,0;-.4327,-.2506,0;-4.3419,1.9904,0;-3.034,-.2596,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;4.3582,-2.8689,0;-5.8154,-.9496,0;-6.318,-.0851,0;-6.499,-.7686,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.601,1.9981,0;-.869,2.0032,0;

Duplicates CHEMBL110005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.sdf

Formula	C₂₀H₁₈N₄O₂
MW	346.39
InChIKey	RRJSRGBAWSZYKN-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.02
logP	4.9317
PSA	72.09
MR	102.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.73564
PM7_Total_Energy_ev	-4033.64543
PM7_Electronic_Energy_ev	-29866.06397
PM7_Dipole_Debye	4.70608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	373.69
PM7_COSMO_Volue_cubic_ang	404.87
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.465822882894566
OPENEYE_Name	1-(1-methyl-3-oxazol-5-yl-indol-6-yl)-3-(p-tolyl)urea
SMILES	c1cc(cc2c1c(cn2C)c3cnco3)NC(=O)Nc4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C)Nc1ccc2c(c1)n(C)cc2c1cnco1
InChI	1/C20H18N4O2/c1-13-3-5-14(6-4-13)22-20(25)23-15-7-8-16-17(19-10-21-12-26-19)11-24(2)18(16)9-15/h3-12H,1-2H3,(H2,22,23,25)/f/h22-23H
InChI_3D	1S/C20H18N4O2/c1-13-3-5-14(6-4-13)22-20(25)23-15-7-8-16-17(19-10-21-12-26-19)11-24(2)18(16)9-15/h3-12H,1-2H3,(H2,22,23,25)
AuxInfo	1/1/N:19,20,2,3,5,6,4,1,7,8,9,10,13,15,16,11,12,14,17,18,21,23,24,22,25,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1;d9s11;s2d3;s7d11;s5d6;s4d7;d8s12;;s13;;s8d10;s9s14s20;s15s18;s16s18;d18;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.868,-.4978,0;-5.208,.9852,0;-4.3361,-.5147,0;;-4.339,1.4904,0;-3.467,-.0096,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;2.6938,-.3125,0;-5.2022,-.0148,0;1.736,1.0058,0;-3.4641,.9956,0;0,1.0058,0;3.0028,-1.2636,0;-1.732,1.0007,0;-6.0667,-.5173,0;3.0028,2.268,0;3.0007,-2.8812,0;2.6938,1.3169,0;-2.5995,1.4981,0;-.8675,1.5032,0;-1.7291,.0007,0;3.955,-1.5698,0;.8677,-.9978,0;-5.6421,1.2333,0;-4.3353,-1.0147,0;-.4327,-.2506,0;-4.3419,1.9904,0;-3.034,-.2596,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;4.3582,-2.8689,0;-5.8154,-.9496,0;-6.318,-.0851,0;-6.499,-.7686,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.601,1.9981,0;-.869,2.0032,0;
Duplicates	CHEMBL110005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110005.sdf