CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101605 (1708)

Formula C₂₂H₂₃N₇O₂

MW 417.47

InChIKey DOULUUWZDUMUKR-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.2579

PSA 117.59

MR 117.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.94916

PM7_Total_Energy_ev -4905.41388

PM7_Electronic_Energy_ev -41715.59855

PM7_Dipole_Debye 5.63452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 439.13

PM7_COSMO_Volue_cubic_ang 494.15

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.3972279787652377

OPENEYE_Name ~{N}-(1~{H}-indazol-5-ylmethyl)-2-[6-methyl-2-oxo-3-[2-(2-pyridyl)ethylamino]pyrazin-1-yl]acetamide

SMILES c1ccnc(c1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)cn[nH]4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccn1)NCc1ccc2c(c1)cn[nH]2

InChI 1/C22H23N7O2/c1-15-11-26-21(24-9-7-18-4-2-3-8-23-18)22(31)29(15)14-20(30)25-12-16-5-6-19-17(10-16)13-27-28-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,28H

InChI_3D 1S/C22H23N7O2/c1-15-11-26-21(24-9-7-18-4-2-3-8-23-18)22(31)29(15)14-20(30)25-12-16-5-6-19-17(10-16)13-27-28-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,26)(H,25,30)(H,27,28)

AuxInfo 1/1/N:18,1,2,5,3,4,20,7,22,6,13,19,8,21,14,10,9,12,11,17,15,16,23,28,29,25,24,26,27,31,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6s8;s3d6;s4d9;d5;;d13;;s15;;s14;s10;s12;s17;s20;d7s12;d8;s13d15;s11s24;s14s16s21;s15s22;s17s19;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s29;/rC:-8.0214,-1.7417,0;-9.0214,-1.7475,0;0,1.0058,0;.868,1.5137,0;-7.5214,-.8756,0;.868,-.4979,0;-9.5266,-.8785,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-8.0266,-.0065,0;-4.0255,3.4611,0;-3.5217,2.5913,0;-5.5267,2.5916,0;-5.0229,1.7218,0;-3.0155,-.0132,0;-2.5217,2.5956,0;-1.5143,-.8771,0;-7.5266,.8595,0;-3.5167,.8521,0;-7.0267,1.7255,0;-9.0318,-.0036,0;3.2858,.5022,0;-5.0255,3.4569,0;2.6938,1.3168,0;-4.018,1.7174,0;-6.5267,2.5916,0;-2.0155,-.0118,0;-5.5242,.8566,0;-3.5143,-.8799,0;-7.7701,-2.1739,0;-9.2695,-2.1817,0;-.4337,1.2545,0;.868,2.0137,0;-7.0214,-.8748,0;.8677,-.9979,0;-10.0266,-.8815,0;2.8483,-.7881,0;-3.7767,3.8948,0;-2.5239,3.0956,0;-2.5196,2.0956,0;-2.0218,2.5978,0;-1.2637,-1.3098,0;-1.947,-1.1277,0;-7.9597,1.1095,0;-7.0936,.6095,0;-3.9494,.6015,0;-3.0841,1.1027,0;-7.4597,1.9755,0;-6.5936,1.4755,0;2.8483,1.7923,0;-6.7767,3.0246,0;-1.7661,.4216,0;

Duplicates CHEMBL101605

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.sdf

Formula	C₂₂H₂₃N₇O₂
MW	417.47
InChIKey	DOULUUWZDUMUKR-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.2579
PSA	117.59
MR	117.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.94916
PM7_Total_Energy_ev	-4905.41388
PM7_Electronic_Energy_ev	-41715.59855
PM7_Dipole_Debye	5.63452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	439.13
PM7_COSMO_Volue_cubic_ang	494.15
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.3972279787652377
OPENEYE_Name	~{N}-(1~{H}-indazol-5-ylmethyl)-2-[6-methyl-2-oxo-3-[2-(2-pyridyl)ethylamino]pyrazin-1-yl]acetamide
SMILES	c1ccnc(c1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)cn[nH]4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccn1)NCc1ccc2c(c1)cn[nH]2
InChI	1/C22H23N7O2/c1-15-11-26-21(24-9-7-18-4-2-3-8-23-18)22(31)29(15)14-20(30)25-12-16-5-6-19-17(10-16)13-27-28-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,28H
InChI_3D	1S/C22H23N7O2/c1-15-11-26-21(24-9-7-18-4-2-3-8-23-18)22(31)29(15)14-20(30)25-12-16-5-6-19-17(10-16)13-27-28-19/h2-6,8,10-11,13H,7,9,12,14H2,1H3,(H,24,26)(H,25,30)(H,27,28)
AuxInfo	1/1/N:18,1,2,5,3,4,20,7,22,6,13,19,8,21,14,10,9,12,11,17,15,16,23,28,29,25,24,26,27,31,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6s8;s3d6;s4d9;d5;;d13;;s15;;s14;s10;s12;s17;s20;d7s12;d8;s13d15;s11s24;s14s16s21;s15s22;s17s19;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s29;/rC:-8.0214,-1.7417,0;-9.0214,-1.7475,0;0,1.0058,0;.868,1.5137,0;-7.5214,-.8756,0;.868,-.4979,0;-9.5266,-.8785,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-8.0266,-.0065,0;-4.0255,3.4611,0;-3.5217,2.5913,0;-5.5267,2.5916,0;-5.0229,1.7218,0;-3.0155,-.0132,0;-2.5217,2.5956,0;-1.5143,-.8771,0;-7.5266,.8595,0;-3.5167,.8521,0;-7.0267,1.7255,0;-9.0318,-.0036,0;3.2858,.5022,0;-5.0255,3.4569,0;2.6938,1.3168,0;-4.018,1.7174,0;-6.5267,2.5916,0;-2.0155,-.0118,0;-5.5242,.8566,0;-3.5143,-.8799,0;-7.7701,-2.1739,0;-9.2695,-2.1817,0;-.4337,1.2545,0;.868,2.0137,0;-7.0214,-.8748,0;.8677,-.9979,0;-10.0266,-.8815,0;2.8483,-.7881,0;-3.7767,3.8948,0;-2.5239,3.0956,0;-2.5196,2.0956,0;-2.0218,2.5978,0;-1.2637,-1.3098,0;-1.947,-1.1277,0;-7.9597,1.1095,0;-7.0936,.6095,0;-3.9494,.6015,0;-3.0841,1.1027,0;-7.4597,1.9755,0;-6.5936,1.4755,0;2.8483,1.7923,0;-6.7767,3.0246,0;-1.7661,.4216,0;
Duplicates	CHEMBL101605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101605.sdf