CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100056 (58)

Formula C₂₂H₂₂ClN₅O

MW 407.9

InChIKey XTZOFNNUVVUZHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.4673

PSA 78.73

MR 119.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.5977

PM7_Total_Energy_ev -4491.76271

PM7_Electronic_Energy_ev -39893.05297

PM7_Dipole_Debye 3.02839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 390.5

PM7_COSMO_Volue_cubic_ang 488.95

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.825143921175685

OPENEYE_Name 13-[2-(3-aminophenyl)ethyl]-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)N)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1cccc(c1)N

InChI 1/C22H22ClN5O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8,24H2,1-2H3

InChI_3D 1S/C22H22ClN5O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8,24H2,1-2H3

AuxInfo 1/0/N:18,19,22,1,2,4,20,21,3,5,7,6,8,10,11,13,9,12,16,14,15,17,29,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;;;s10;s11s20;s18;s8d14;s15d16;s12s17s19;s14s15s22;s13;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6784,2.252,0;8.7279,1.9409,0;.7377,.6898,0;10.4249,1.5788,0;;4.9146,.7195,0;9.2629,.2903,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.2209,.5945,0;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;7.5647,.6566,0;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;10.9635,-.0752,0;3.7665,2.0957,0;-.498,-1.6679,0;9.782,2.7411,0;8.3566,2.2758,0;.6239,1.1767,0;10.9,1.7343,0;-.4785,.1449,0;5.0185,1.2086,0;9.1571,-.1984,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.4392,.079,0;10.8592,-.5642,0;

Duplicates CHEMBL100056

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.sdf

Formula	C₂₂H₂₂ClN₅O
MW	407.9
InChIKey	XTZOFNNUVVUZHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.4673
PSA	78.73
MR	119.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.5977
PM7_Total_Energy_ev	-4491.76271
PM7_Electronic_Energy_ev	-39893.05297
PM7_Dipole_Debye	3.02839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	390.5
PM7_COSMO_Volue_cubic_ang	488.95
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.825143921175685
OPENEYE_Name	13-[2-(3-aminophenyl)ethyl]-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)N)CCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1cccc(c1)N
InChI	1/C22H22ClN5O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8,24H2,1-2H3
InChI_3D	1S/C22H22ClN5O/c1-3-28-20-17(22(29)27(2)18-9-10-19(23)26-21(18)28)12-15(13-25-20)8-7-14-5-4-6-16(24)11-14/h4-6,9-13H,3,7-8,24H2,1-2H3
AuxInfo	1/0/N:18,19,22,1,2,4,20,21,3,5,7,6,8,10,11,13,9,12,16,14,15,17,29,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s2d7;s6d8;s3;d4s7;s9;d12;s5;s9;;;s10;s11s20;s18;s8d14;s15d16;s12s17s19;s14s15s22;s13;d17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6784,2.252,0;8.7279,1.9409,0;.7377,.6898,0;10.4249,1.5788,0;;4.9146,.7195,0;9.2629,.2903,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.2209,.5945,0;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;7.5647,.6566,0;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;10.9635,-.0752,0;3.7665,2.0957,0;-.498,-1.6679,0;9.782,2.7411,0;8.3566,2.2758,0;.6239,1.1767,0;10.9,1.7343,0;-.4785,.1449,0;5.0185,1.2086,0;9.1571,-.1984,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.4392,.079,0;10.8592,-.5642,0;
Duplicates	CHEMBL100056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100056.sdf