CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198306_s0_p0_t0 (2541222)

Formula C₂₁H₂₁N₇O

MW 387.44

InChIKey WJAMUZGSNJLNAS-OONKSOGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.9366

PSA 128.28

MR 115.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.71474

PM7_Total_Energy_ev -4459.59433

PM7_Electronic_Energy_ev -33743.25852

PM7_Dipole_Debye 9.27892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 426.44

PM7_COSMO_Volue_cubic_ang 461.85

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.7063871279113214

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

SMILES c1cc(cnc1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccnc1)C

InChI 1/C21H21N7O/c1-14(27-28-20(22)23)15-4-8-18(9-5-15)25-21(29)26-19-10-6-16(7-11-19)17-3-2-12-24-13-17/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/f/h22,25-26,28H,23H2

InChI_3D 1S/C21H21N7O/c1-14(27-28-20(22)23)15-4-8-18(9-5-15)25-21(29)26-19-10-6-16(7-11-19)17-3-2-12-24-13-17/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/b27-14+

AuxInfo 1/1/N:21,1,2,5,6,3,4,9,10,7,8,11,12,18,15,13,14,17,16,19,20,23,25,22,27,26,24,28,29/E:(4,5)(6,7)(8,9)(10,11)(22,23)/F:m/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s2d12s13;s5d6;s7d8;s9d10;s15;;;s18;d11s12;w19;w18;s19;s16s20;s17s20;s19s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;s26;s27;s28;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;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;6.061,-7.5256,0;0,2.0104,0;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;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;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 CHEMBL5198306_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.sdf

Formula	C₂₁H₂₁N₇O
MW	387.44
InChIKey	WJAMUZGSNJLNAS-OONKSOGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.9366
PSA	128.28
MR	115.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.71474
PM7_Total_Energy_ev	-4459.59433
PM7_Electronic_Energy_ev	-33743.25852
PM7_Dipole_Debye	9.27892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	426.44
PM7_COSMO_Volue_cubic_ang	461.85
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.7063871279113214
OPENEYE_Name	1-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]-3-[4-(3-pyridyl)phenyl]urea
SMILES	c1cc(cnc1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1cccnc1)C
InChI	1/C21H21N7O/c1-14(27-28-20(22)23)15-4-8-18(9-5-15)25-21(29)26-19-10-6-16(7-11-19)17-3-2-12-24-13-17/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/f/h22,25-26,28H,23H2
InChI_3D	1S/C21H21N7O/c1-14(27-28-20(22)23)15-4-8-18(9-5-15)25-21(29)26-19-10-6-16(7-11-19)17-3-2-12-24-13-17/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/b27-14+
AuxInfo	1/1/N:21,1,2,5,6,3,4,9,10,7,8,11,12,18,15,13,14,17,16,19,20,23,25,22,27,26,24,28,29/E:(4,5)(6,7)(8,9)(10,11)(22,23)/F:m/E:(4,5)(6,7)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s2d12s13;s5d6;s7d8;s9d10;s15;;;s18;d11s12;w19;w18;s19;s16s20;s17s20;s19s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s23;s25;s25;s26;s27;s28;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;4.3304,-5.5256,0;6.0654,-5.5281,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3319,-4.5204,0;6.0669,-4.5229,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;5.1972,-6.0244,0;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;6.061,-7.5256,0;0,2.0104,0;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;3.9006,.2443,0;2.596,-2.0076,0;3.8985,-4.2711,0;6.501,-4.2749,0;-1.3012,1.7514,0;1.3012,1.7514,0;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	CHEMBL5198306_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198306_s0_p0_t0.sdf