CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195171_s0_p0_t0 (2537853)

Formula C₂₃H₂₄N₆O

MW 400.48

InChIKey JCELNKOFLHFDDB-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 9

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 4.73

logP 5.4654

PSA 115.39

MR 121.981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.01223

PM7_Total_Energy_ev -4559.80299

PM7_Electronic_Energy_ev -35696.00683

PM7_Dipole_Debye 8.5637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 447.9

PM7_COSMO_Volue_cubic_ang 491.75

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.5310333599803223

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

SMILES c1ccc(cc1)Cc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C

Canonical_SMILES NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cc1ccccc1)C

InChI 1/C23H24N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H4,24,25,29)(H2,26,27,30)/f/h24,26-27,29H,25H2

InChI_3D 1S/C23H24N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H4,24,25,29)(H2,26,27,30)/b28-16+

AuxInfo 1/1/N:22,1,2,3,6,7,8,9,4,5,12,13,10,11,23,19,15,16,14,18,17,20,21,24,26,28,27,25,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/F:m/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;s14;;;s19;s15s16;w20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,10.5285,0;-3.476,9.026,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-1.738,10.0259,0;-2.6055,8.5234,0;-.8675,5.5131,0;.8675,5.5131,0;-3.4731,10.026,0;0,2.0104,0;0,4.0104,0;-1.7321,9.0208,0;0,6.0208,0;-4.3391,10.526,0;-6.9372,10.026,0;-.866,7.5208,0;-4.3391,11.526,0;0,3.0104,0;-6.9372,9.026,0;-5.2052,10.026,0;-7.8032,10.526,0;-.866,8.5208,0;0,7.0208,0;-6.0712,10.526,0;-1.7321,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3057,10.2772,0;-2.607,8.0234,0;-1.3012,5.7618,0;1.3012,5.7618,0;-3.8391,11.526,0;-4.8391,11.526,0;-4.3391,12.026,0;-.5,3.0104,0;.5,3.0104,0;-6.5042,8.776,0;-8.2362,10.276,0;-7.8032,11.026,0;-.433,8.7708,0;.433,7.2708,0;-6.0712,11.026,0;

Duplicates CHEMBL5195171_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.sdf

Formula	C₂₃H₂₄N₆O
MW	400.48
InChIKey	JCELNKOFLHFDDB-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	9
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	4.73
logP	5.4654
PSA	115.39
MR	121.981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.01223
PM7_Total_Energy_ev	-4559.80299
PM7_Electronic_Energy_ev	-35696.00683
PM7_Dipole_Debye	8.5637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	447.9
PM7_COSMO_Volue_cubic_ang	491.75
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.5310333599803223
OPENEYE_Name	1-(4-benzylphenyl)-3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenyl]urea
SMILES	c1ccc(cc1)Cc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=N)N)C
Canonical_SMILES	NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cc1ccccc1)C
InChI	1/C23H24N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H4,24,25,29)(H2,26,27,30)/f/h24,26-27,29H,25H2
InChI_3D	1S/C23H24N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H4,24,25,29)(H2,26,27,30)/b28-16+
AuxInfo	1/1/N:22,1,2,3,6,7,8,9,4,5,12,13,10,11,23,19,15,16,14,18,17,20,21,24,26,28,27,25,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/F:m/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;s14;;;s19;s15s16;w20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,10.5285,0;-3.476,9.026,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-1.738,10.0259,0;-2.6055,8.5234,0;-.8675,5.5131,0;.8675,5.5131,0;-3.4731,10.026,0;0,2.0104,0;0,4.0104,0;-1.7321,9.0208,0;0,6.0208,0;-4.3391,10.526,0;-6.9372,10.026,0;-.866,7.5208,0;-4.3391,11.526,0;0,3.0104,0;-6.9372,9.026,0;-5.2052,10.026,0;-7.8032,10.526,0;-.866,8.5208,0;0,7.0208,0;-6.0712,10.526,0;-1.7321,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3057,10.2772,0;-2.607,8.0234,0;-1.3012,5.7618,0;1.3012,5.7618,0;-3.8391,11.526,0;-4.8391,11.526,0;-4.3391,12.026,0;-.5,3.0104,0;.5,3.0104,0;-6.5042,8.776,0;-8.2362,10.276,0;-7.8032,11.026,0;-.433,8.7708,0;.433,7.2708,0;-6.0712,11.026,0;
Duplicates	CHEMBL5195171_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p0_t0.sdf