CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103399 (3508)

Formula C₂₁H₁₈ClFN₄O₂

MW 412.85

InChIKey VTGDAYQXDQQVAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.2368

PSA 61.94

MR 111.386

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.18306

PM7_Total_Energy_ev -4888.76393

PM7_Electronic_Energy_ev -38311.53652

PM7_Dipole_Debye 4.94251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 400.5

PM7_COSMO_Volue_cubic_ang 454.76

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.0638248565466877

OPENEYE_Name 5-chloro-2-ethyl-13-[(2-fluorophenoxy)methyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1ccc(c(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)F

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccccc1F

InChI 1/C21H18ClFN4O2/c1-3-27-19-14(21(28)26(2)16-8-9-18(22)25-20(16)27)10-13(11-24-19)12-29-17-7-5-4-6-15(17)23/h4-11H,3,12H2,1-2H3

InChI_3D 1S/C21H18ClFN4O2/c1-3-27-19-14(21(28)26(2)16-8-9-18(22)25-20(16)27)10-13(11-24-19)12-29-17-7-5-4-6-15(17)23/h4-11H,3,12H2,1-2H3

AuxInfo 1/0/N:18,19,21,2,1,5,4,3,6,7,8,20,10,9,13,11,12,16,14,15,17,29,28,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s7d8;s3;d4;d5s12;s9;d11;s6;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;d17;s12s20;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:10.0038,-.3736,0;9.7995,-1.3526,0;.7377,.6898,0;9.2621,.2971,0;8.8437,-1.6639,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;8.0923,-.9963,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;7.1414,-1.306,0;-.498,-1.6679,0;10.4792,-.2188,0;10.1718,-1.6863,0;.6239,1.1767,0;9.3664,.7861,0;8.7415,-2.1533,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL103399

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.sdf

Formula	C₂₁H₁₈ClFN₄O₂
MW	412.85
InChIKey	VTGDAYQXDQQVAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.2368
PSA	61.94
MR	111.386
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.18306
PM7_Total_Energy_ev	-4888.76393
PM7_Electronic_Energy_ev	-38311.53652
PM7_Dipole_Debye	4.94251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	400.5
PM7_COSMO_Volue_cubic_ang	454.76
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.0638248565466877
OPENEYE_Name	5-chloro-2-ethyl-13-[(2-fluorophenoxy)methyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccc(c(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)F
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccccc1F
InChI	1/C21H18ClFN4O2/c1-3-27-19-14(21(28)26(2)16-8-9-18(22)25-20(16)27)10-13(11-24-19)12-29-17-7-5-4-6-15(17)23/h4-11H,3,12H2,1-2H3
InChI_3D	1S/C21H18ClFN4O2/c1-3-27-19-14(21(28)26(2)16-8-9-18(22)25-20(16)27)10-13(11-24-19)12-29-17-7-5-4-6-15(17)23/h4-11H,3,12H2,1-2H3
AuxInfo	1/0/N:18,19,21,2,1,5,4,3,6,7,8,20,10,9,13,11,12,16,14,15,17,29,28,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s7d8;s3;d4;d5s12;s9;d11;s6;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;d17;s12s20;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:10.0038,-.3736,0;9.7995,-1.3526,0;.7377,.6898,0;9.2621,.2971,0;8.8437,-1.6639,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;8.0923,-.9963,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;7.1414,-1.306,0;-.498,-1.6679,0;10.4792,-.2188,0;10.1718,-1.6863,0;.6239,1.1767,0;9.3664,.7861,0;8.7415,-2.1533,0;-.4785,.1449,0;5.0185,1.2086,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL103399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103399.sdf