CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101867 (2006)

Formula C₂₅H₂₆N₆O₃

MW 458.52

InChIKey QAPGVYSPBVUPFB-SCBSJJOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.7978

PSA 113.93

MR 129.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.44009

PM7_Total_Energy_ev -5423.43438

PM7_Electronic_Energy_ev -46149.61599

PM7_Dipole_Debye 4.45592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 479.95

PM7_COSMO_Volue_cubic_ang 537.92

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.47496637464571

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

SMILES c1cc2c(cc1CNC(=O)Cn3c(cnc(c3=O)NCCc4ccc5c(c4)CCO5)C)cn[nH]2

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccc2c(c1)CCO2)NCc1ccc2c(c1)cn[nH]2

InChI 1/C25H26N6O3/c1-16-12-28-24(26-8-6-17-3-5-22-19(10-17)7-9-34-22)25(33)31(16)15-23(32)27-13-18-2-4-21-20(11-18)14-29-30-21/h2-5,10-12,14H,6-9,13,15H2,1H3,(H,26,28)(H,27,32)(H,29,30)/f/h26-27,30H

InChI_3D 1S/C25H26N6O3/c1-16-12-28-24(26-8-6-17-3-5-22-19(10-17)7-9-34-22)25(33)31(16)15-23(32)27-13-18-2-4-21-20(11-18)14-29-30-21/h2-5,10-12,14H,6-9,13,15H2,1H3,(H,26,28)(H,27,32)(H,29,30)

AuxInfo 1/1/N:21,1,2,3,4,22,19,25,20,6,5,14,23,7,24,15,11,10,9,8,12,13,18,16,17,30,31,27,26,28,29,33,32,34/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s7;s6;s1d5;s2d6;s3d8;s4d9;;d14;;s16;;s9;s19;s15;s11;s10;s18;s22;d7;s14d16;s12s26;s15s17s24;s16s25;s18s23;d17;d18;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;/rC:0,1.0058,0;-7.525,-.8783,0;.868,1.5137,0;-8.0239,-1.7515,0;.868,-.4979,0;-9.0272,-.008,0;2.6938,-.3126,0;1.736,-.0013,0;-9.5319,-.8714,0;;-8.0266,-.0065,0;1.736,1.0058,0;-9.0296,-1.7442,0;-4.0255,3.4611,0;-3.5217,2.5913,0;-5.5267,2.5916,0;-5.0229,1.7218,0;-3.0155,-.0132,0;-10.5173,-1.0793,0;-10.624,-2.0807,0;-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;-9.7046,-2.4915,0;-.4337,1.2545,0;-7.025,-.8775,0;.868,2.0137,0;-7.7745,-2.1849,0;.8677,-.9979,0;-9.2764,.4255,0;2.8483,-.7881,0;-3.7767,3.8948,0;-11.0173,-1.0785,0;-10.5688,-.5819,0;-10.7792,-2.5561,0;-11.1129,-1.9761,0;-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 CHEMBL101867

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.sdf

Formula	C₂₅H₂₆N₆O₃
MW	458.52
InChIKey	QAPGVYSPBVUPFB-SCBSJJOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.7978
PSA	113.93
MR	129.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.44009
PM7_Total_Energy_ev	-5423.43438
PM7_Electronic_Energy_ev	-46149.61599
PM7_Dipole_Debye	4.45592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	479.95
PM7_COSMO_Volue_cubic_ang	537.92
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.47496637464571
OPENEYE_Name	2-[3-[2-(2,3-dihydrobenzofuran-5-yl)ethylamino]-6-methyl-2-oxo-pyrazin-1-yl]-~{N}-(1~{H}-indazol-5-ylmethyl)acetamide
SMILES	c1cc2c(cc1CNC(=O)Cn3c(cnc(c3=O)NCCc4ccc5c(c4)CCO5)C)cn[nH]2
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccc2c(c1)CCO2)NCc1ccc2c(c1)cn[nH]2
InChI	1/C25H26N6O3/c1-16-12-28-24(26-8-6-17-3-5-22-19(10-17)7-9-34-22)25(33)31(16)15-23(32)27-13-18-2-4-21-20(11-18)14-29-30-21/h2-5,10-12,14H,6-9,13,15H2,1H3,(H,26,28)(H,27,32)(H,29,30)/f/h26-27,30H
InChI_3D	1S/C25H26N6O3/c1-16-12-28-24(26-8-6-17-3-5-22-19(10-17)7-9-34-22)25(33)31(16)15-23(32)27-13-18-2-4-21-20(11-18)14-29-30-21/h2-5,10-12,14H,6-9,13,15H2,1H3,(H,26,28)(H,27,32)(H,29,30)
AuxInfo	1/1/N:21,1,2,3,4,22,19,25,20,6,5,14,23,7,24,15,11,10,9,8,12,13,18,16,17,30,31,27,26,28,29,33,32,34/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5s7;s6;s1d5;s2d6;s3d8;s4d9;;d14;;s16;;s9;s19;s15;s11;s10;s18;s22;d7;s14d16;s12s26;s15s17s24;s16s25;s18s23;d17;d18;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;/rC:0,1.0058,0;-7.525,-.8783,0;.868,1.5137,0;-8.0239,-1.7515,0;.868,-.4979,0;-9.0272,-.008,0;2.6938,-.3126,0;1.736,-.0013,0;-9.5319,-.8714,0;;-8.0266,-.0065,0;1.736,1.0058,0;-9.0296,-1.7442,0;-4.0255,3.4611,0;-3.5217,2.5913,0;-5.5267,2.5916,0;-5.0229,1.7218,0;-3.0155,-.0132,0;-10.5173,-1.0793,0;-10.624,-2.0807,0;-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;-9.7046,-2.4915,0;-.4337,1.2545,0;-7.025,-.8775,0;.868,2.0137,0;-7.7745,-2.1849,0;.8677,-.9979,0;-9.2764,.4255,0;2.8483,-.7881,0;-3.7767,3.8948,0;-11.0173,-1.0785,0;-10.5688,-.5819,0;-10.7792,-2.5561,0;-11.1129,-1.9761,0;-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	CHEMBL101867
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101867.sdf