CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101091 (1161)

Formula C₂₁H₂₀ClN₅O₂

MW 409.87

InChIKey GGICVMHKERQRRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.2611

PSA 87.96

MR 115.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.40886

PM7_Total_Energy_ev -4636.67109

PM7_Electronic_Energy_ev -37758.6649

PM7_Dipole_Debye 2.31328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 408.8

PM7_COSMO_Volue_cubic_ang 458.95

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.0024620689655173

OPENEYE_Name 13-[(3-aminophenoxy)methyl]-5-chloro-2-ethyl-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 c1cc(cc(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)N

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc(c1)N

InChI 1/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12,23H2,1-2H3

InChI_3D 1S/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12,23H2,1-2H3

AuxInfo 1/0/N:18,19,21,1,3,4,2,5,6,7,8,20,10,12,13,9,11,16,14,15,17,29,26,22,23,24,25,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;s6d8;s2;s3d7;d4s7;s9;d11;s5;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;s12;d17;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;/rC:7.2445,3.2957,0;.7377,.6898,0;8.1971,3.5998,0;7.0333,2.3129,0;;4.9146,.7195,0;8.7296,1.9484,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.9407,2.9312,0;7.7748,1.6343,0;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;9.892,3.2395,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;6.8741,3.6316,0;.6239,1.1767,0;8.3022,4.0887,0;6.557,2.1609,0;-.4785,.1449,0;5.0185,1.2086,0;9.1014,1.6141,0;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;6.7664,-.1262,0;6.4595,.8256,0;2.349,-2.0176,0;3.349,-2.0132,0;10.2634,2.9046,0;9.9964,3.7284,0;

Duplicates CHEMBL101091

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.sdf

Formula	C₂₁H₂₀ClN₅O₂
MW	409.87
InChIKey	GGICVMHKERQRRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.2611
PSA	87.96
MR	115.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.40886
PM7_Total_Energy_ev	-4636.67109
PM7_Electronic_Energy_ev	-37758.6649
PM7_Dipole_Debye	2.31328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	408.8
PM7_COSMO_Volue_cubic_ang	458.95
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.0024620689655173
OPENEYE_Name	13-[(3-aminophenoxy)methyl]-5-chloro-2-ethyl-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	c1cc(cc(c1)OCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC)N
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc(c1)N
InChI	1/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12,23H2,1-2H3
InChI_3D	1S/C21H20ClN5O2/c1-3-27-19-16(21(28)26(2)17-7-8-18(22)25-20(17)27)9-13(11-24-19)12-29-15-6-4-5-14(23)10-15/h4-11H,3,12,23H2,1-2H3
AuxInfo	1/0/N:18,19,21,1,3,4,2,5,6,7,8,20,10,12,13,9,11,16,14,15,17,29,26,22,23,24,25,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;s6d8;s2;s3d7;d4s7;s9;d11;s5;s9;;;s10;s18;s8d14;s15d16;s11s17s19;s14s15s21;s12;d17;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;/rC:7.2445,3.2957,0;.7377,.6898,0;8.1971,3.5998,0;7.0333,2.3129,0;;4.9146,.7195,0;8.7296,1.9484,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.9407,2.9312,0;7.7748,1.6343,0;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;9.892,3.2395,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;6.8741,3.6316,0;.6239,1.1767,0;8.3022,4.0887,0;6.557,2.1609,0;-.4785,.1449,0;5.0185,1.2086,0;9.1014,1.6141,0;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;6.7664,-.1262,0;6.4595,.8256,0;2.349,-2.0176,0;3.349,-2.0132,0;10.2634,2.9046,0;9.9964,3.7284,0;
Duplicates	CHEMBL101091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101091.sdf