CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100903 (953)

Formula C₂₁H₁₉ClN₄O₃

MW 410.86

InChIKey DEISFYWLJQPQHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.8033

PSA 82.17

MR 113.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.9435

PM7_Total_Energy_ev -4731.94029

PM7_Electronic_Energy_ev -38280.66593

PM7_Dipole_Debye 3.93635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 401.14

PM7_COSMO_Volue_cubic_ang 453.29

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.985326862949453

OPENEYE_Name 5-chloro-2-ethyl-13-[(2-hydroxyphenoxy)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)O)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccccc1O

InChI 1/C21H19ClN4O3/c1-3-26-19-14(21(28)25(2)15-8-9-18(22)24-20(15)26)10-13(11-23-19)12-29-17-7-5-4-6-16(17)27/h4-11,27H,3,12H2,1-2H3

InChI_3D 1S/C21H19ClN4O3/c1-3-26-19-14(21(28)25(2)15-8-9-18(22)24-20(15)26)10-13(11-23-19)12-29-17-7-5-4-6-16(17)27/h4-11,27H,3,12H2,1-2H3

AuxInfo 1/0/N:18,19,21,1,2,4,5,3,6,7,8,20,10,9,11,12,13,16,14,15,17,29,22,23,24,25,27,26,28/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s7d8;s3;d4;d5s12;s9;d11;s6;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;d17;s12;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:9.7974,-1.3627,0;8.8465,-1.6724,0;.7377,.6898,0;10.0103,-.3856,0;8.101,-.9981,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;9.2648,.2887,0;8.3063,-.0142,0;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;9.4777,1.2657,0;7.5647,.6566,0;-.498,-1.6679,0;10.1682,-1.6981,0;8.7421,-2.1614,0;.6239,1.1767,0;10.4864,-.2329,0;7.6256,-1.153,0;-.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;9.1079,1.6022,0;

Duplicates CHEMBL100903

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.sdf

Formula	C₂₁H₁₉ClN₄O₃
MW	410.86
InChIKey	DEISFYWLJQPQHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.8033
PSA	82.17
MR	113.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.9435
PM7_Total_Energy_ev	-4731.94029
PM7_Electronic_Energy_ev	-38280.66593
PM7_Dipole_Debye	3.93635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	401.14
PM7_COSMO_Volue_cubic_ang	453.29
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.985326862949453
OPENEYE_Name	5-chloro-2-ethyl-13-[(2-hydroxyphenoxy)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)O)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1ccccc1O
InChI	1/C21H19ClN4O3/c1-3-26-19-14(21(28)25(2)15-8-9-18(22)24-20(15)26)10-13(11-23-19)12-29-17-7-5-4-6-16(17)27/h4-11,27H,3,12H2,1-2H3
InChI_3D	1S/C21H19ClN4O3/c1-3-26-19-14(21(28)25(2)15-8-9-18(22)24-20(15)26)10-13(11-23-19)12-29-17-7-5-4-6-16(17)27/h4-11,27H,3,12H2,1-2H3
AuxInfo	1/0/N:18,19,21,1,2,4,5,3,6,7,8,20,10,9,11,12,13,16,14,15,17,29,22,23,24,25,27,26,28/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s7d8;s3;d4;d5s12;s9;d11;s6;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;d17;s12;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:9.7974,-1.3627,0;8.8465,-1.6724,0;.7377,.6898,0;10.0103,-.3856,0;8.101,-.9981,0;;4.9146,.7195,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;9.2648,.2887,0;8.3063,-.0142,0;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;9.4777,1.2657,0;7.5647,.6566,0;-.498,-1.6679,0;10.1682,-1.6981,0;8.7421,-2.1614,0;.6239,1.1767,0;10.4864,-.2329,0;7.6256,-1.153,0;-.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;9.1079,1.6022,0;
Duplicates	CHEMBL100903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100903.sdf