CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08583 (8199)

Formula C₂₁H₂₂N₆O

MW 374.44

InChIKey INAGORZAOFUKOZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.9785

PSA 92.83

MR 111.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.41875

PM7_Total_Energy_ev -4287.30421

PM7_Electronic_Energy_ev -35413.68359

PM7_Dipole_Debye 2.64266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 398.61

PM7_COSMO_Volue_cubic_ang 452.21

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.666441527143582

OPENEYE_Name 2-amino-5-[3-(2-ethylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(c(cc1c2cc3c(c[nH]c3nc2)c4ccnn4CC)C(=O)N(C)C)N

Canonical_SMILES CCn1nccc1c1c[nH]c2c1cc(cn2)c1ccc(c(c1)C(=O)N(C)C)N

InChI 1/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:18,19,20,21,1,2,3,6,5,4,7,8,10,11,9,13,12,14,15,16,17,26,22,24,23,27,25,28/E:(2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;;d4;s1d5;s4d7s10;d8s9;s5;s2d13;d3s12;s9;s13;;;;s18;s7d16;d6;s8s16;s15s21s23;s14;s17s19s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s26;s26;/rC:-.8675,2.5033,0;-1.7395,3.0034,0;2.4132,3.0774,0;.868,1.5137,0;-1.7306,.9982,0;3.0022,3.8855,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6026,1.4983,0;-2.6115,2.5034,0;3.0029,2.2678,0;1.736,-.0013,0;-3.4657,.9932,0;5.5735,1.4002,0;-2.5909,-.5017,0;-4.3229,-.5118,0;4.7647,1.9882,0;.868,-.4979,0;3.955,3.5808,0;2.6938,-.3126,0;3.9558,2.5762,0;-4.1295,3.374,0;-3.4598,-.0068,0;-4.3346,1.4881,0;-.4348,2.7539,0;-1.7395,3.5034,0;1.9132,3.0775,0;.868,2.0137,0;-1.7284,.4982,0;2.8469,4.3608,0;-.4327,-.2506,0;3.7858,.5022,0;5.8675,1.8047,0;5.2796,.9958,0;5.978,1.1062,0;-2.3434,-.0672,0;-2.8383,-.9361,0;-2.1564,-.7491,0;-4.0704,-.9434,0;-4.5754,-.0803,0;-4.7544,-.7644,0;4.4707,1.5838,0;5.0587,2.3926,0;2.8483,-.7881,0;-4.131,3.874,0;-4.5618,3.1227,0;

Duplicates DB08583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.sdf

Formula	C₂₁H₂₂N₆O
MW	374.44
InChIKey	INAGORZAOFUKOZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.9785
PSA	92.83
MR	111.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.41875
PM7_Total_Energy_ev	-4287.30421
PM7_Electronic_Energy_ev	-35413.68359
PM7_Dipole_Debye	2.64266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	398.61
PM7_COSMO_Volue_cubic_ang	452.21
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.666441527143582
OPENEYE_Name	2-amino-5-[3-(2-ethylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(c(cc1c2cc3c(c[nH]c3nc2)c4ccnn4CC)C(=O)N(C)C)N
Canonical_SMILES	CCn1nccc1c1c[nH]c2c1cc(cn2)c1ccc(c(c1)C(=O)N(C)C)N
InChI	1/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:18,19,20,21,1,2,3,6,5,4,7,8,10,11,9,13,12,14,15,16,17,26,22,24,23,27,25,28/E:(2,3)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;;d4;s1d5;s4d7s10;d8s9;s5;s2d13;d3s12;s9;s13;;;;s18;s7d16;d6;s8s16;s15s21s23;s14;s17s19s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s26;s26;/rC:-.8675,2.5033,0;-1.7395,3.0034,0;2.4132,3.0774,0;.868,1.5137,0;-1.7306,.9982,0;3.0022,3.8855,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6026,1.4983,0;-2.6115,2.5034,0;3.0029,2.2678,0;1.736,-.0013,0;-3.4657,.9932,0;5.5735,1.4002,0;-2.5909,-.5017,0;-4.3229,-.5118,0;4.7647,1.9882,0;.868,-.4979,0;3.955,3.5808,0;2.6938,-.3126,0;3.9558,2.5762,0;-4.1295,3.374,0;-3.4598,-.0068,0;-4.3346,1.4881,0;-.4348,2.7539,0;-1.7395,3.5034,0;1.9132,3.0775,0;.868,2.0137,0;-1.7284,.4982,0;2.8469,4.3608,0;-.4327,-.2506,0;3.7858,.5022,0;5.8675,1.8047,0;5.2796,.9958,0;5.978,1.1062,0;-2.3434,-.0672,0;-2.8383,-.9361,0;-2.1564,-.7491,0;-4.0704,-.9434,0;-4.5754,-.0803,0;-4.7544,-.7644,0;4.4707,1.5838,0;5.0587,2.3926,0;2.8483,-.7881,0;-4.131,3.874,0;-4.5618,3.1227,0;
Duplicates	DB08583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08583.sdf