CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100394 (415)

Formula C₂₃H₂₁ClN₄O₄

MW 452.9

InChIKey VFPGKUDDYKPCGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.8843

PSA 88.24

MR 122.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.39637

PM7_Total_Energy_ev -5300.11448

PM7_Electronic_Energy_ev -43242.69151

PM7_Dipole_Debye 2.74388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 446.97

PM7_COSMO_Volue_cubic_ang 501.61

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.175767686986033

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

SMILES c1cc(ccc1C(=O)OC)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES COC(=O)c1ccc(cc1)OCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nc(cc1)Cl

InChI 1/C23H21ClN4O4/c1-4-28-20-17(22(29)27(2)18-9-10-19(24)26-21(18)28)11-14(12-25-20)13-32-16-7-5-15(6-8-16)23(30)31-3/h5-12H,4,13H2,1-3H3

InChI_3D 1S/C23H21ClN4O4/c1-4-28-20-17(22(29)27(2)18-9-10-19(24)26-21(18)28)11-14(12-25-20)13-32-16-7-5-15(6-8-16)23(30)31-3/h5-12H,4,13H2,1-3H3

AuxInfo 1/0/N:19,20,21,23,1,2,4,5,3,6,7,8,22,11,10,13,9,12,16,14,15,17,18,32,24,25,26,27,28,29,31,30/E:(5,6)(7,8)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s7d8;s3;s4d5;s9;d12;s6;s9;s10;;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s23;d17;d18;s13s22;s18s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:8.8465,-1.6724,0;10.0103,-.3856,0;.7377,.6898,0;8.101,-.9981,0;9.2648,.2887,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;9.7974,-1.3627,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.539,-2.0335,0;2.8534,-3.0154,0;1.8935,2.0931,0;12.2324,-2.3974,0;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;10.3289,-3.0112,0;7.5647,.6566,0;11.4908,-1.7266,0;-.498,-1.6679,0;8.7421,-2.1614,0;10.4864,-.2329,0;.6239,1.1767,0;7.6256,-1.153,0;9.3713,.7772,0;-.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;12.5678,-2.0266,0;11.897,-2.7682,0;12.6032,-2.7328,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100394

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.sdf

Formula	C₂₃H₂₁ClN₄O₄
MW	452.9
InChIKey	VFPGKUDDYKPCGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.8843
PSA	88.24
MR	122.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.39637
PM7_Total_Energy_ev	-5300.11448
PM7_Electronic_Energy_ev	-43242.69151
PM7_Dipole_Debye	2.74388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	446.97
PM7_COSMO_Volue_cubic_ang	501.61
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.175767686986033
OPENEYE_Name	methyl 4-[(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)methoxy]benzoate
SMILES	c1cc(ccc1C(=O)OC)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	COC(=O)c1ccc(cc1)OCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nc(cc1)Cl
InChI	1/C23H21ClN4O4/c1-4-28-20-17(22(29)27(2)18-9-10-19(24)26-21(18)28)11-14(12-25-20)13-32-16-7-5-15(6-8-16)23(30)31-3/h5-12H,4,13H2,1-3H3
InChI_3D	1S/C23H21ClN4O4/c1-4-28-20-17(22(29)27(2)18-9-10-19(24)26-21(18)28)11-14(12-25-20)13-32-16-7-5-15(6-8-16)23(30)31-3/h5-12H,4,13H2,1-3H3
AuxInfo	1/0/N:19,20,21,23,1,2,4,5,3,6,7,8,22,11,10,13,9,12,16,14,15,17,18,32,24,25,26,27,28,29,31,30/E:(5,6)(7,8)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s7d8;s3;s4d5;s9;d12;s6;s9;s10;;;;s11;s19;s8d14;s15d16;s12s17s20;s14s15s23;d17;d18;s13s22;s18s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:8.8465,-1.6724,0;10.0103,-.3856,0;.7377,.6898,0;8.101,-.9981,0;9.2648,.2887,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;9.7974,-1.3627,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;10.539,-2.0335,0;2.8534,-3.0154,0;1.8935,2.0931,0;12.2324,-2.3974,0;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;10.3289,-3.0112,0;7.5647,.6566,0;11.4908,-1.7266,0;-.498,-1.6679,0;8.7421,-2.1614,0;10.4864,-.2329,0;.6239,1.1767,0;7.6256,-1.153,0;9.3713,.7772,0;-.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;12.5678,-2.0266,0;11.897,-2.7682,0;12.6032,-2.7328,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100394.sdf