CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101613 (1718)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey KWUDTLPFKQCAHC-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.8629

PSA 104.7

MR 120.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.09455

PM7_Total_Energy_ev -4855.65351

PM7_Electronic_Energy_ev -40253.35717

PM7_Dipole_Debye 3.63523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 446.4

PM7_COSMO_Volue_cubic_ang 499.45

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.477324868031415

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

SMILES c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)cn[nH]4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)cn[nH]2

InChI 1/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)25-13-18-7-8-20-19(11-18)14-27-28-20/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,28H

InChI_3D 1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)25-13-18-7-8-20-19(11-18)14-27-28-20/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,26)(H,25,30)(H,27,28)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,9,22,15,11,12,10,13,18,16,17,28,29,25,24,26,27,31,30/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8;s7d10;;d14;;s16;;s15;s11;s12;s18;s20;d9;s14d16;s13s24;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;/rC:-9.0318,-1.7476,0;-9.5343,-.883,0;-8.0318,-1.7505,0;-9.0318,-.0125,0;-7.5292,-.88,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-8.0266,-.0065,0;;1.736,1.0058,0;-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;-7.5266,.8595,0;-1.5143,-.8771,0;-3.5167,.8521,0;-7.0267,1.7255,0;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;-9.2818,-2.1806,0;-10.0343,-.8838,0;-7.7824,-2.1839,0;-9.283,.4198,0;-7.0292,-.8814,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-3.7767,3.8948,0;-2.5239,3.0956,0;-2.5196,2.0956,0;-2.0218,2.5978,0;-7.9597,1.1095,0;-7.0936,.6095,0;-1.2637,-1.3098,0;-1.947,-1.1277,0;-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 CHEMBL101613

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	KWUDTLPFKQCAHC-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.8629
PSA	104.7
MR	120.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.09455
PM7_Total_Energy_ev	-4855.65351
PM7_Electronic_Energy_ev	-40253.35717
PM7_Dipole_Debye	3.63523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	446.4
PM7_COSMO_Volue_cubic_ang	499.45
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.477324868031415
OPENEYE_Name	~{N}-(1~{H}-indazol-5-ylmethyl)-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)cn[nH]4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)cn[nH]2
InChI	1/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)25-13-18-7-8-20-19(11-18)14-27-28-20/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,28H
InChI_3D	1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)25-13-18-7-8-20-19(11-18)14-27-28-20/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,24,26)(H,25,30)(H,27,28)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,9,22,15,11,12,10,13,18,16,17,28,29,25,24,26,27,31,30/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8;s7d10;;d14;;s16;;s15;s11;s12;s18;s20;d9;s14d16;s13s24;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;/rC:-9.0318,-1.7476,0;-9.5343,-.883,0;-8.0318,-1.7505,0;-9.0318,-.0125,0;-7.5292,-.88,0;0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;-8.0266,-.0065,0;;1.736,1.0058,0;-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;-7.5266,.8595,0;-1.5143,-.8771,0;-3.5167,.8521,0;-7.0267,1.7255,0;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;-9.2818,-2.1806,0;-10.0343,-.8838,0;-7.7824,-2.1839,0;-9.283,.4198,0;-7.0292,-.8814,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-3.7767,3.8948,0;-2.5239,3.0956,0;-2.5196,2.0956,0;-2.0218,2.5978,0;-7.9597,1.1095,0;-7.0936,.6095,0;-1.2637,-1.3098,0;-1.947,-1.1277,0;-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	CHEMBL101613
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101613.sdf