CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101669_t0 (1785)

Formula C₂₃H₂₄N₆O₃

MW 432.48

InChIKey IMZQOJBVWCOHFL-FCSBBKRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.5685

PSA 124.93

MR 122.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.31316

PM7_Total_Energy_ev -5150.64514

PM7_Electronic_Energy_ev -42705.73669

PM7_Dipole_Debye 3.72914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 454.56

PM7_COSMO_Volue_cubic_ang 508.18

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 2.536802217453505

OPENEYE_Name ~{N}-[(3-hydroxy-1~{H}-indazol-5-yl)methyl]-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)c(n[nH]4)O

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

InChI 1/C23H24N6O3/c1-15-12-26-21(24-10-9-16-5-3-2-4-6-16)23(32)29(15)14-20(30)25-13-17-7-8-19-18(11-17)22(31)28-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H2,27,28,31)/f/h24-25,27,31H

InChI_3D 1S/C23H24N6O3/c1-15-12-26-21(24-10-9-16-5-3-2-4-6-16)23(32)29(15)14-20(30)25-13-17-7-8-19-18(11-17)22(31)28-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H2,27,28,31)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,15,10,11,9,12,18,16,13,17,28,29,25,26,24,27,31,32,30/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;d14;;s16;;s15;s10;s11;s18;s20;d13;s14d16;s12s24;s15s17s22;s16s23;s18s21;d17;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;s32;/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;1.736,-.0013,0;-8.0266,-.0065,0;;1.736,1.0058,0;2.6938,-.3126,0;-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;3.0028,-1.2637,0;-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;-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;3.4918,-1.3677,0;

Duplicates CHEMBL101669_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.sdf

Formula	C₂₃H₂₄N₆O₃
MW	432.48
InChIKey	IMZQOJBVWCOHFL-FCSBBKRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.5685
PSA	124.93
MR	122.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.31316
PM7_Total_Energy_ev	-5150.64514
PM7_Electronic_Energy_ev	-42705.73669
PM7_Dipole_Debye	3.72914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	454.56
PM7_COSMO_Volue_cubic_ang	508.18
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	2.536802217453505
OPENEYE_Name	~{N}-[(3-hydroxy-1~{H}-indazol-5-yl)methyl]-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)c(n[nH]4)O
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)c(O)n[nH]2
InChI	1/C23H24N6O3/c1-15-12-26-21(24-10-9-16-5-3-2-4-6-16)23(32)29(15)14-20(30)25-13-17-7-8-19-18(11-17)22(31)28-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H2,27,28,31)/f/h24-25,27,31H
InChI_3D	1S/C23H24N6O3/c1-15-12-26-21(24-10-9-16-5-3-2-4-6-16)23(32)29(15)14-20(30)25-13-17-7-8-19-18(11-17)22(31)28-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H2,27,28,31)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,15,10,11,9,12,18,16,13,17,28,29,25,26,24,27,31,32,30/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;d14;;s16;;s15;s10;s11;s18;s20;d13;s14d16;s12s24;s15s17s22;s16s23;s18s21;d17;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;s32;/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;1.736,-.0013,0;-8.0266,-.0065,0;;1.736,1.0058,0;2.6938,-.3126,0;-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;3.0028,-1.2637,0;-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;-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;3.4918,-1.3677,0;
Duplicates	CHEMBL101669_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101669_t0.sdf