CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100235_t1 (256)

Formula C₂₄H₂₆N₆O₂

MW 430.51

InChIKey IIAJZMJWNROMQQ-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

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 2.29

logP 3.1713

PSA 104.7

MR 125.045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.53191

PM7_Total_Energy_ev -5005.2714

PM7_Electronic_Energy_ev -42788.42421

PM7_Dipole_Debye 2.47122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.968

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 452.18

PM7_COSMO_Volue_cubic_ang 528.65

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 7.968

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 2.5901361883778575

OPENEYE_Name ~{N}-[(3-methyl-2~{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([nH]n4)C

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)c(C)[nH]n2

InChI 1/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-21-20(12-19)17(2)28-29-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,28H

InChI_3D 1S/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-21-20(12-19)17(2)28-29-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)

AuxInfo 1/1/N:20,19,1,2,3,4,5,6,7,21,24,8,14,22,23,15,13,10,11,9,12,18,16,17,29,30,26,25,27,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7s9;d9;;d14;;s16;;s13;s15;s10;s11;s18;s21;s13;s14d16;d12s25;s15s17s23;s16s24;s18s22;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;/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;3.0028,-1.2637,0;-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;-3.7767,3.8948,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-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;3.7858,.5022,0;-6.7767,3.0246,0;-1.7661,.4216,0;

Duplicates CHEMBL100235_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.sdf

Formula	C₂₄H₂₆N₆O₂
MW	430.51
InChIKey	IIAJZMJWNROMQQ-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
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	2.29
logP	3.1713
PSA	104.7
MR	125.045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.53191
PM7_Total_Energy_ev	-5005.2714
PM7_Electronic_Energy_ev	-42788.42421
PM7_Dipole_Debye	2.47122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.968
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	452.18
PM7_COSMO_Volue_cubic_ang	528.65
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	7.968
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	2.5901361883778575
OPENEYE_Name	~{N}-[(3-methyl-2~{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([nH]n4)C
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)c(C)[nH]n2
InChI	1/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-21-20(12-19)17(2)28-29-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,28H
InChI_3D	1S/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-21-20(12-19)17(2)28-29-21/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)
AuxInfo	1/1/N:20,19,1,2,3,4,5,6,7,21,24,8,14,22,23,15,13,10,11,9,12,18,16,17,29,30,26,25,27,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7s9;d9;;d14;;s16;;s13;s15;s10;s11;s18;s21;s13;s14d16;d12s25;s15s17s23;s16s24;s18s22;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;/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;3.0028,-1.2637,0;-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;-3.7767,3.8948,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-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;3.7858,.5022,0;-6.7767,3.0246,0;-1.7661,.4216,0;
Duplicates	CHEMBL100235_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100235_t1.sdf