CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101944 (2094)

Formula C₂₁H₂₁N₅O

MW 359.43

InChIKey SHONGYQWPMGFBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.0455

PSA 65.6

MR 107.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.11681

PM7_Total_Energy_ev -4088.17765

PM7_Electronic_Energy_ev -33489.92777

PM7_Dipole_Debye 3.22152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 377.61

PM7_COSMO_Volue_cubic_ang 429.99

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.815316580310881

OPENEYE_Name 2-ethyl-9-methyl-13-[2-(3-pyridyl)ethyl]-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(cnc1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cccnc1

InChI 1/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-7-5-11-23-20(18)26)12-16(14-24-19)9-8-15-6-4-10-22-13-15/h4-7,10-14H,3,8-9H2,1-2H3

InChI_3D 1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-7-5-11-23-20(18)26)12-16(14-24-19)9-8-15-6-4-10-22-13-15/h4-7,10-14H,3,8-9H2,1-2H3

AuxInfo 1/0/N:17,18,21,1,2,3,4,19,20,6,7,5,8,9,11,12,10,13,14,15,16,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;;d5;s3d8;s5d9;s4;s10;d13;s10;;;s11;s12s19;s17;d6s8;d7s15;s9d14;s13s16s18;s14s15s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.6784,2.252,0;;8.7279,1.9409,0;.7377,.6898,0;4.9146,.7195,0;10.4249,1.5788,0;.2313,-.9837,0;9.2629,.2903,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;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;10.2209,.5945,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;9.782,2.7411,0;-.4785,.1449,0;8.3566,2.2758,0;.6239,1.1767,0;5.0185,1.2086,0;10.9,1.7343,0;-.1333,-1.3258,0;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;

Duplicates CHEMBL101944

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.sdf

Formula	C₂₁H₂₁N₅O
MW	359.43
InChIKey	SHONGYQWPMGFBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.0455
PSA	65.6
MR	107.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.11681
PM7_Total_Energy_ev	-4088.17765
PM7_Electronic_Energy_ev	-33489.92777
PM7_Dipole_Debye	3.22152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	377.61
PM7_COSMO_Volue_cubic_ang	429.99
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.815316580310881
OPENEYE_Name	2-ethyl-9-methyl-13-[2-(3-pyridyl)ethyl]-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(cnc1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cccnc1
InChI	1/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-7-5-11-23-20(18)26)12-16(14-24-19)9-8-15-6-4-10-22-13-15/h4-7,10-14H,3,8-9H2,1-2H3
InChI_3D	1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-7-5-11-23-20(18)26)12-16(14-24-19)9-8-15-6-4-10-22-13-15/h4-7,10-14H,3,8-9H2,1-2H3
AuxInfo	1/0/N:17,18,21,1,2,3,4,19,20,6,7,5,8,9,11,12,10,13,14,15,16,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;;d5;s3d8;s5d9;s4;s10;d13;s10;;;s11;s12s19;s17;d6s8;d7s15;s9d14;s13s16s18;s14s15s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.6784,2.252,0;;8.7279,1.9409,0;.7377,.6898,0;4.9146,.7195,0;10.4249,1.5788,0;.2313,-.9837,0;9.2629,.2903,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;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;10.2209,.5945,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;9.782,2.7411,0;-.4785,.1449,0;8.3566,2.2758,0;.6239,1.1767,0;5.0185,1.2086,0;10.9,1.7343,0;-.1333,-1.3258,0;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;
Duplicates	CHEMBL101944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101944.sdf