CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109739_s0_p0_t0 (10481)

Formula C₂₂H₁₈ClFN₄O

MW 408.86

InChIKey DYGMJNBMGJQQIZ-PDKSVJLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 6.0262

PSA 91

MR 114.312

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.89985

PM7_Total_Energy_ev -4715.48801

PM7_Electronic_Energy_ev -35986.64872

PM7_Dipole_Debye 3.00501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 408.04

PM7_COSMO_Volue_cubic_ang 471.69

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.2688869775739042

OPENEYE_Name 1-[[2-(4-chlorophenyl)-5-[(~{E})-2-(4-fluorophenyl)vinyl]benzoyl]amino]guanidine

SMILES c1cc(cc(c1c2ccc(cc2)Cl)C(=O)NNC(=N)N)C=Cc3ccc(cc3)F

Canonical_SMILES NC(=N)NNC(=O)c1cc(/C=C/c2ccc(cc2)F)ccc1c1ccc(cc1)Cl

InChI 1/C22H18ClFN4O/c23-17-8-6-16(7-9-17)19-12-5-15(2-1-14-3-10-18(24)11-4-14)13-20(19)21(29)27-28-22(25)26/h1-13H,(H,27,29)(H4,25,26,28)/f/h25,27-28H,26H2

InChI_3D 1S/C22H18ClFN4O/c23-17-8-6-16(7-9-17)19-12-5-15(2-1-14-3-10-18(24)11-4-14)13-20(19)21(29)27-28-22(25)26/h1-13H,(H,27,29)(H4,25,26,28)/b2-1+

AuxInfo 1/1/N:19,20,5,6,4,2,3,9,10,7,8,1,11,14,15,12,18,17,13,16,21,22,29,28,23,24,25,26,27/E:(3,4)(6,7)(8,9)(10,11)(25,26)/F:m/E:(3,4)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;s2d3;s1s12;s5d6;s4d11;s11d13;s7d8;s9d10;s14;s15w19;s16;;w22;s22;s21;s22s25;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;-3.2487,1.8681,0;-2.3857,3.3733,0;;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;-4.1207,2.3682,0;-3.2577,3.8733,0;.8675,1.5027,0;-2.3856,2.3732,0;-.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;0,2.0104,0;5.2044,-1.014,0;-4.1296,3.3733,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;1.7321,5.0104,0;2.5981,4.5104,0;1.7321,6.0104,0;.866,3.5104,0;.866,4.5104,0;-.866,3.5104,0;6.0697,-1.5152,0;-4.9971,3.8707,0;-1.3001,.2469,0;-3.2465,1.3682,0;-1.953,3.6239,0;0,-.5,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;-4.5523,2.1156,0;-3.2577,4.3733,0;1.3012,1.7514,0;2.6003,.995,0;1.7321,-.5038,0;2.5981,4.0104,0;2.1651,6.2604,0;1.299,6.2604,0;1.299,3.2604,0;.433,4.7604,0;

Duplicates CHEMBL109739_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.sdf

Formula	C₂₂H₁₈ClFN₄O
MW	408.86
InChIKey	DYGMJNBMGJQQIZ-PDKSVJLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	6.0262
PSA	91
MR	114.312
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.89985
PM7_Total_Energy_ev	-4715.48801
PM7_Electronic_Energy_ev	-35986.64872
PM7_Dipole_Debye	3.00501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	408.04
PM7_COSMO_Volue_cubic_ang	471.69
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.2688869775739042
OPENEYE_Name	1-[[2-(4-chlorophenyl)-5-[(~{E})-2-(4-fluorophenyl)vinyl]benzoyl]amino]guanidine
SMILES	c1cc(cc(c1c2ccc(cc2)Cl)C(=O)NNC(=N)N)C=Cc3ccc(cc3)F
Canonical_SMILES	NC(=N)NNC(=O)c1cc(/C=C/c2ccc(cc2)F)ccc1c1ccc(cc1)Cl
InChI	1/C22H18ClFN4O/c23-17-8-6-16(7-9-17)19-12-5-15(2-1-14-3-10-18(24)11-4-14)13-20(19)21(29)27-28-22(25)26/h1-13H,(H,27,29)(H4,25,26,28)/f/h25,27-28H,26H2
InChI_3D	1S/C22H18ClFN4O/c23-17-8-6-16(7-9-17)19-12-5-15(2-1-14-3-10-18(24)11-4-14)13-20(19)21(29)27-28-22(25)26/h1-13H,(H,27,29)(H4,25,26,28)/b2-1+
AuxInfo	1/1/N:19,20,5,6,4,2,3,9,10,7,8,1,11,14,15,12,18,17,13,16,21,22,29,28,23,24,25,26,27/E:(3,4)(6,7)(8,9)(10,11)(25,26)/F:m/E:(3,4)(6,7)(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;s2d3;s1s12;s5d6;s4d11;s11d13;s7d8;s9d10;s14;s15w19;s16;;w22;s22;s21;s22s25;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;-3.2487,1.8681,0;-2.3857,3.3733,0;;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;-4.1207,2.3682,0;-3.2577,3.8733,0;.8675,1.5027,0;-2.3856,2.3732,0;-.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;0,2.0104,0;5.2044,-1.014,0;-4.1296,3.3733,0;2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;1.7321,5.0104,0;2.5981,4.5104,0;1.7321,6.0104,0;.866,3.5104,0;.866,4.5104,0;-.866,3.5104,0;6.0697,-1.5152,0;-4.9971,3.8707,0;-1.3001,.2469,0;-3.2465,1.3682,0;-1.953,3.6239,0;0,-.5,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;-4.5523,2.1156,0;-3.2577,4.3733,0;1.3012,1.7514,0;2.6003,.995,0;1.7321,-.5038,0;2.5981,4.0104,0;2.1651,6.2604,0;1.299,6.2604,0;1.299,3.2604,0;.433,4.7604,0;
Duplicates	CHEMBL109739_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109739_s0_p0_t0.sdf