CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100843 (888)

Formula C₂₅H₂₇N₅O₂

MW 429.52

InChIKey MKOSJIICDIMSBH-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.7219

PSA 91.81

MR 127.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.95621

PM7_Total_Energy_ev -4956.3991

PM7_Electronic_Energy_ev -42623.58141

PM7_Dipole_Debye 3.81863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 467.98

PM7_COSMO_Volue_cubic_ang 526.04

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.1835981986489865

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

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

Canonical_SMILES CCc1cnc(c(=O)n1CC(=O)NCc1ccc2c(c1)cc[nH]2)NCCc1ccccc1

InChI 1/C25H27N5O2/c1-2-21-16-29-24(27-12-10-18-6-4-3-5-7-18)25(32)30(21)17-23(31)28-15-19-8-9-22-20(14-19)11-13-26-22/h3-9,11,13-14,16,26H,2,10,12,15,17H2,1H3,(H,27,29)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H27N5O2/c1-2-21-16-29-24(27-12-10-18-6-4-3-5-7-18)25(32)30(21)17-23(31)28-15-19-8-9-22-20(14-19)11-13-26-22/h3-9,11,13-14,16,26H,2,10,12,15,17H2,1H3,(H,27,29)(H,28,31)

AuxInfo 1/1/N:20,23,1,2,3,4,5,6,7,21,8,25,10,9,22,15,24,12,13,11,16,14,19,17,18,27,29,30,26,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8s9;d4s5;s6d9;s7d11;;d15;;s17;;;s12;s13;s16s20;s19;s21;s15d17;s10s14;s16s18s24;s17s25;s19s22;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s30;/rC:-6.9532,3.994,0;-7.8193,3.4941,0;-6.0843,3.499,0;-7.8164,2.4889,0;-6.0815,2.4938,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-6.9475,1.9836,0;;1.736,1.0058,0;-5.202,-3.015,0;-4.3323,-2.5112,0;-6.0716,-1.5139,0;-5.2019,-1.0101,0;-2.5974,-.5038,0;-2.6017,-3.5137,0;-6.9447,.9837,0;-.8653,-.5013,0;-3.467,-3.0125,0;-3.4627,-1.005,0;-6.9419,-.0163,0;-6.0674,-2.5139,0;2.6938,1.3169,0;-4.328,-1.5063,0;-6.939,-1.0163,0;-1.7306,-1.0025,0;-5.2062,-.0101,0;-2.5988,.4962,0;-6.9546,4.494,0;-8.2526,3.7435,0;-5.6524,3.7508,0;-8.2495,2.2389,0;-5.647,2.2463,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.202,-3.515,0;-2.8523,-3.9464,0;-2.3511,-3.0811,0;-2.1691,-3.7643,0;-7.4447,.9822,0;-6.4447,.9851,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7176,-3.4451,0;-3.2164,-2.5798,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-7.4419,-.0178,0;-6.4419,-.0149,0;2.8483,1.7924,0;-7.3713,-1.2676,0;-1.7299,-1.5025,0;

Duplicates CHEMBL100843

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.sdf

Formula	C₂₅H₂₇N₅O₂
MW	429.52
InChIKey	MKOSJIICDIMSBH-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.7219
PSA	91.81
MR	127.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.95621
PM7_Total_Energy_ev	-4956.3991
PM7_Electronic_Energy_ev	-42623.58141
PM7_Dipole_Debye	3.81863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	467.98
PM7_COSMO_Volue_cubic_ang	526.04
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.1835981986489865
OPENEYE_Name	2-[6-ethyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-~{N}-(1~{H}-indol-5-ylmethyl)acetamide
SMILES	c1ccc(cc1)CCNc2c(=O)n(c(cn2)CC)CC(=O)NCc3ccc4c(c3)cc[nH]4
Canonical_SMILES	CCc1cnc(c(=O)n1CC(=O)NCc1ccc2c(c1)cc[nH]2)NCCc1ccccc1
InChI	1/C25H27N5O2/c1-2-21-16-29-24(27-12-10-18-6-4-3-5-7-18)25(32)30(21)17-23(31)28-15-19-8-9-22-20(14-19)11-13-26-22/h3-9,11,13-14,16,26H,2,10,12,15,17H2,1H3,(H,27,29)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H27N5O2/c1-2-21-16-29-24(27-12-10-18-6-4-3-5-7-18)25(32)30(21)17-23(31)28-15-19-8-9-22-20(14-19)11-13-26-22/h3-9,11,13-14,16,26H,2,10,12,15,17H2,1H3,(H,27,29)(H,28,31)
AuxInfo	1/1/N:20,23,1,2,3,4,5,6,7,21,8,25,10,9,22,15,24,12,13,11,16,14,19,17,18,27,29,30,26,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8s9;d4s5;s6d9;s7d11;;d15;;s17;;;s12;s13;s16s20;s19;s21;s15d17;s10s14;s16s18s24;s17s25;s19s22;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s30;/rC:-6.9532,3.994,0;-7.8193,3.4941,0;-6.0843,3.499,0;-7.8164,2.4889,0;-6.0815,2.4938,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-6.9475,1.9836,0;;1.736,1.0058,0;-5.202,-3.015,0;-4.3323,-2.5112,0;-6.0716,-1.5139,0;-5.2019,-1.0101,0;-2.5974,-.5038,0;-2.6017,-3.5137,0;-6.9447,.9837,0;-.8653,-.5013,0;-3.467,-3.0125,0;-3.4627,-1.005,0;-6.9419,-.0163,0;-6.0674,-2.5139,0;2.6938,1.3169,0;-4.328,-1.5063,0;-6.939,-1.0163,0;-1.7306,-1.0025,0;-5.2062,-.0101,0;-2.5988,.4962,0;-6.9546,4.494,0;-8.2526,3.7435,0;-5.6524,3.7508,0;-8.2495,2.2389,0;-5.647,2.2463,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.202,-3.515,0;-2.8523,-3.9464,0;-2.3511,-3.0811,0;-2.1691,-3.7643,0;-7.4447,.9822,0;-6.4447,.9851,0;-.6147,-.9339,0;-1.1159,-.0686,0;-3.7176,-3.4451,0;-3.2164,-2.5798,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-7.4419,-.0178,0;-6.4419,-.0149,0;2.8483,1.7924,0;-7.3713,-1.2676,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL100843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100843.sdf