CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194288_s0_p0_t0 (2536889)

Formula C₂₃H₂₄N₆O

MW 400.48

InChIKey NUNWUUZRXDIYHV-GYHARYDONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.85

PSA 115.39

MR 122.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.45888

PM7_Total_Energy_ev -4560.00341

PM7_Electronic_Energy_ev -35594.33305

PM7_Dipole_Debye 8.56554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 449.12

PM7_COSMO_Volue_cubic_ang 486.4

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.5635937808489633

OPENEYE_Name 1-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]-3-[4-(m-tolyl)phenyl]urea

SMILES c1cc(cc(c1)C)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccc(c1)C)C

InChI 1/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/f/h24,26-27,29H,25H2

InChI_3D 1S/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/b28-16+

AuxInfo 1/1/N:22,23,1,7,2,5,6,3,4,10,11,8,9,12,16,19,15,13,14,18,17,20,21,24,26,28,27,25,29,30/E:(6,7)(8,9)(10,11)(12,13)(24,25)/F:m/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s2d12s13;s5d6;d7s12;s8d9;s10d11;s15;;;s16;s19;w20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;s28;s29;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;0,2.0104,0;3.4724,-1.0115,0;5.2001,-4.014,0;5.1957,-7.0244,0;3.4608,-9.0219,0;4.3362,-2.5127,0;0,3.0104,0;6.061,-7.5256,0;2.5955,-8.5206,0;4.329,-7.5231,0;3.4593,-10.0219,0;4.3377,-1.5127,0;5.2015,-3.014,0;4.3275,-8.5231,0;3.4695,-3.0115,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.8974,-5.7756,0;6.4977,-5.7794,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3117,-7.093,0;5.8104,-7.9583,0;6.4937,-7.7763,0;2.5962,-8.0206,0;3.026,-10.2712,0;3.892,-10.2725,0;4.7711,-1.2634,0;5.6349,-2.7646,0;4.7602,-8.7738,0;

Duplicates CHEMBL5194288_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.sdf

Formula	C₂₃H₂₄N₆O
MW	400.48
InChIKey	NUNWUUZRXDIYHV-GYHARYDONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.85
PSA	115.39
MR	122.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.45888
PM7_Total_Energy_ev	-4560.00341
PM7_Electronic_Energy_ev	-35594.33305
PM7_Dipole_Debye	8.56554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	449.12
PM7_COSMO_Volue_cubic_ang	486.4
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.5635937808489633
OPENEYE_Name	1-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]-3-[4-(m-tolyl)phenyl]urea
SMILES	c1cc(cc(c1)C)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccc(c1)C)C
InChI	1/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/f/h24,26-27,29H,25H2
InChI_3D	1S/C23H24N6O/c1-15-4-3-5-19(14-15)18-8-12-21(13-9-18)27-23(30)26-20-10-6-17(7-11-20)16(2)28-29-22(24)25/h3-14H,1-2H3,(H4,24,25,29)(H2,26,27,30)/b28-16+
AuxInfo	1/1/N:22,23,1,7,2,5,6,3,4,10,11,8,9,12,16,19,15,13,14,18,17,20,21,24,26,28,27,25,29,30/E:(6,7)(8,9)(10,11)(12,13)(24,25)/F:m/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s3d4;s2d12s13;s5d6;d7s12;s8d9;s10d11;s15;;;s16;s19;w20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;s28;s29;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;0,2.0104,0;3.4724,-1.0115,0;5.2001,-4.014,0;5.1957,-7.0244,0;3.4608,-9.0219,0;4.3362,-2.5127,0;0,3.0104,0;6.061,-7.5256,0;2.5955,-8.5206,0;4.329,-7.5231,0;3.4593,-10.0219,0;4.3377,-1.5127,0;5.2015,-3.014,0;4.3275,-8.5231,0;3.4695,-3.0115,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.8974,-5.7756,0;6.4977,-5.7794,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3117,-7.093,0;5.8104,-7.9583,0;6.4937,-7.7763,0;2.5962,-8.0206,0;3.026,-10.2712,0;3.892,-10.2725,0;4.7711,-1.2634,0;5.6349,-2.7646,0;4.7602,-8.7738,0;
Duplicates	CHEMBL5194288_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194288_s0_p0_t0.sdf