CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08350 (7940)

Formula C₂₂H₂₀N₄O₂

MW 372.43

InChIKey GYQRHHQPEMOLKH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.0023

PSA 71.11

MR 109.15

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.00301

PM7_Total_Energy_ev -4306.01729

PM7_Electronic_Energy_ev -35611.59588

PM7_Dipole_Debye 8.56495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 380.5

PM7_COSMO_Volue_cubic_ang 450.57

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.8876847799054963

OPENEYE_Name 5-[3-(2-methoxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

SMILES c1ccc(c(c1)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC

Canonical_SMILES COc1ccccc1c1c[nH]c2c1cc(cn2)c1cncc(c1)C(=O)N(C)C

InChI 1/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,4,6,5,7,9,8,10,14,13,16,12,11,15,17,18,19,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d5;d3;s5d8;d6s7s13;d10s11s12;s6d9;d4s12;s11;s16;;;;d7s9;s8d18;s10s18;s19s20s21;d19;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:4.2958,3.425,0;3.631,4.1721,0;3.9867,2.4739,0;2.6472,3.966,0;.868,1.5137,0;-1.7328,1.002,0;-.8719,2.5085,0;;-2.6068,2.5009,0;3.2858,.5022,0;1.736,1.0058,0;3.0029,2.2678,0;0,1.0058,0;-.8675,1.5033,0;2.6938,1.3168,0;-2.6025,1.4957,0;2.3281,3.0128,0;1.736,-.0013,0;-3.4656,.9907,0;-4.3403,2.4856,0;-5.1976,.9806,0;.6824,3.553,0;-1.7416,3.0124,0;.868,-.4979,0;2.6938,-.3126,0;-4.3345,1.4856,0;-3.4598,-.0093,0;1.3493,2.8079,0;4.7852,3.5275,0;3.7877,4.6469,0;4.3207,2.1018,0;2.3148,4.3396,0;.868,2.0137,0;-1.7306,.502,0;-.4392,2.7591,0;-.4327,-.2506,0;-3.0417,2.7477,0;3.7858,.5022,0;-3.8403,2.4885,0;-4.8403,2.4827,0;-4.3432,2.9856,0;-5.4501,1.4122,0;-4.9451,.5491,0;-5.6291,.7281,0;.3099,3.2195,0;1.055,3.8865,0;.349,3.9256,0;2.8483,-.7881,0;

Duplicates DB08350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.sdf

Formula	C₂₂H₂₀N₄O₂
MW	372.43
InChIKey	GYQRHHQPEMOLKH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.0023
PSA	71.11
MR	109.15
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.00301
PM7_Total_Energy_ev	-4306.01729
PM7_Electronic_Energy_ev	-35611.59588
PM7_Dipole_Debye	8.56495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	380.5
PM7_COSMO_Volue_cubic_ang	450.57
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.8876847799054963
OPENEYE_Name	5-[3-(2-methoxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
SMILES	c1ccc(c(c1)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC
Canonical_SMILES	COc1ccccc1c1c[nH]c2c1cc(cn2)c1cncc(c1)C(=O)N(C)C
InChI	1/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,4,6,5,7,9,8,10,14,13,16,12,11,15,17,18,19,23,24,25,26,27,28/E:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;d5;d3;s5d8;d6s7s13;d10s11s12;s6d9;d4s12;s11;s16;;;;d7s9;s8d18;s10s18;s19s20s21;d19;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:4.2958,3.425,0;3.631,4.1721,0;3.9867,2.4739,0;2.6472,3.966,0;.868,1.5137,0;-1.7328,1.002,0;-.8719,2.5085,0;;-2.6068,2.5009,0;3.2858,.5022,0;1.736,1.0058,0;3.0029,2.2678,0;0,1.0058,0;-.8675,1.5033,0;2.6938,1.3168,0;-2.6025,1.4957,0;2.3281,3.0128,0;1.736,-.0013,0;-3.4656,.9907,0;-4.3403,2.4856,0;-5.1976,.9806,0;.6824,3.553,0;-1.7416,3.0124,0;.868,-.4979,0;2.6938,-.3126,0;-4.3345,1.4856,0;-3.4598,-.0093,0;1.3493,2.8079,0;4.7852,3.5275,0;3.7877,4.6469,0;4.3207,2.1018,0;2.3148,4.3396,0;.868,2.0137,0;-1.7306,.502,0;-.4392,2.7591,0;-.4327,-.2506,0;-3.0417,2.7477,0;3.7858,.5022,0;-3.8403,2.4885,0;-4.8403,2.4827,0;-4.3432,2.9856,0;-5.4501,1.4122,0;-4.9451,.5491,0;-5.6291,.7281,0;.3099,3.2195,0;1.055,3.8865,0;.349,3.9256,0;2.8483,-.7881,0;
Duplicates	DB08350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08350.sdf