CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190663_s0_p0_t0 (2532910)

Formula C₂₁H₂₁N₇O

MW 387.44

InChIKey MJIFWPREOPZXOH-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 3.4

logP 4.9366

PSA 128.28

MR 115.759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.09416

PM7_Total_Energy_ev -4459.53492

PM7_Electronic_Energy_ev -33752.69597

PM7_Dipole_Debye 9.87627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 425.92

PM7_COSMO_Volue_cubic_ang 460.67

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.730633609854198

OPENEYE_Name 1-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]-3-[4-(2-pyridyl)phenyl]urea

SMILES c1ccnc(c1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1ccccn1)C

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

AuxInfo 1/1/N:21,1,2,11,5,6,3,4,9,10,7,8,12,18,14,13,16,15,17,19,20,23,25,22,27,26,24,28,29/E:(5,6)(7,8)(9,10)(11,12)(22,23)/F:m/E:(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11s13;s14;;;s18;d12s17;w19;w18;s19;s15s20;s16s20;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;1.735,3.0002,0;2.5981,1.4951,0;7.6019,2.6053,0;8.4738,4.1053,0;2.6071,3.5002,0;3.4701,1.9951,0;6.7329,3.1105,0;7.6048,4.6105,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;8.468,3.1053,0;3.479,3.0002,0;6.7299,4.1156,0;.8675,1.5027,0;9.3325,2.6027,0;11.9321,3.0951,0;4.3495,4.4976,0;9.3296,1.6027,0;0,2.0104,0;11.935,4.0951,0;10.2,3.1002,0;12.7966,2.5925,0;4.3465,3.4976,0;5.217,4.9951,0;11.0646,2.5976,0;3.4849,5.0002,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;7.6012,2.1053,0;8.908,4.3534,0;2.6071,4.0002,0;3.9016,1.7425,0;6.2999,2.8605,0;7.6078,5.1105,0;1.3001,.2469,0;-1.3012,1.7514,0;8.8296,1.6042,0;9.8296,1.6013,0;9.3281,1.1027,0;11.5028,4.3463,0;12.7952,2.0925,0;13.2304,2.8412,0;4.7788,3.2464,0;5.2184,5.4951,0;11.0631,2.0976,0;

Duplicates CHEMBL5190663_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.sdf

Formula	C₂₁H₂₁N₇O
MW	387.44
InChIKey	MJIFWPREOPZXOH-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	3.4
logP	4.9366
PSA	128.28
MR	115.759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.09416
PM7_Total_Energy_ev	-4459.53492
PM7_Electronic_Energy_ev	-33752.69597
PM7_Dipole_Debye	9.87627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	425.92
PM7_COSMO_Volue_cubic_ang	460.67
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.730633609854198
OPENEYE_Name	1-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]-3-[4-(2-pyridyl)phenyl]urea
SMILES	c1ccnc(c1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1ccccn1)C
InChI	1/C21H21N7O/c1-14(27-28-20(22)23)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/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)15-5-9-17(10-6-15)25-21(29)26-18-11-7-16(8-12-18)19-4-2-3-13-24-19/h2-13H,1H3,(H4,22,23,28)(H2,25,26,29)/b27-14+
AuxInfo	1/1/N:21,1,2,11,5,6,3,4,9,10,7,8,12,18,14,13,16,15,17,19,20,23,25,22,27,26,24,28,29/E:(5,6)(7,8)(9,10)(11,12)(22,23)/F:m/E:(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11s13;s14;;;s18;d12s17;w19;w18;s19;s15s20;s16s20;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;1.735,3.0002,0;2.5981,1.4951,0;7.6019,2.6053,0;8.4738,4.1053,0;2.6071,3.5002,0;3.4701,1.9951,0;6.7329,3.1105,0;7.6048,4.6105,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;8.468,3.1053,0;3.479,3.0002,0;6.7299,4.1156,0;.8675,1.5027,0;9.3325,2.6027,0;11.9321,3.0951,0;4.3495,4.4976,0;9.3296,1.6027,0;0,2.0104,0;11.935,4.0951,0;10.2,3.1002,0;12.7966,2.5925,0;4.3465,3.4976,0;5.217,4.9951,0;11.0646,2.5976,0;3.4849,5.0002,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;7.6012,2.1053,0;8.908,4.3534,0;2.6071,4.0002,0;3.9016,1.7425,0;6.2999,2.8605,0;7.6078,5.1105,0;1.3001,.2469,0;-1.3012,1.7514,0;8.8296,1.6042,0;9.8296,1.6013,0;9.3281,1.1027,0;11.5028,4.3463,0;12.7952,2.0925,0;13.2304,2.8412,0;4.7788,3.2464,0;5.2184,5.4951,0;11.0631,2.0976,0;
Duplicates	CHEMBL5190663_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190663_s0_p0_t0.sdf