CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199236 (2542192)

Formula C₂₄H₂₀N₄O₃

MW 412.45

InChIKey FHMFCLKWKLVDOZ-PLJOYGPPNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.8166

PSA 96.11

MR 120.65

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.03939

PM7_Total_Energy_ev -4846.38947

PM7_Electronic_Energy_ev -38857.38276

PM7_Dipole_Debye 2.18676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 436.15

PM7_COSMO_Volue_cubic_ang 476.47

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 2.833041432771986

OPENEYE_Name ~{N}-[2-[[3-(3-methoxybenzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide

SMILES c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)C(=O)c4cccc(c4)OC)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cccc(c1)OC

InChI 1/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)/f/h25-27H

InChI_3D 1S/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)

AuxInfo 1/1/N:20,24,21,1,2,3,5,8,6,7,4,9,10,11,13,17,12,14,15,16,19,23,22,18,26,27,28,25,30,29,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;d4;;;s4;s5d10;d11s12;d6;d7s15;d8s10;d12;s9;;d20;s13s14;s21;;s18d19;s11s18;s15s19;s16s23;d22;d23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s24;s24;s24;s26;s27;s28;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;5.6303,.9313,0;.868,.5079,0;4.6512,.7277,0;.0088,-3.0058,0;-1.7249,-4.0133,0;5.9423,1.8869,0;;4.293,2.4255,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;-.8639,-2.507,0;-1.7352,-3.0082,0;5.2753,2.6388,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.0028,1.262,0;-3.4672,-3.0158,0;6.5642,3.7958,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;2.3337,2.0052,0;-3.4629,-4.0158,0;5.5857,3.5894,0;.4443,-4.254,0;-.8493,-5.0121,0;5.9638,.5588,0;.868,1.0079,0;4.496,.2524,0;.4411,-2.7546,0;-2.156,-4.2665,0;6.4319,1.9887,0;-.4337,.2487,0;3.9579,2.7965,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;6.6674,3.3066,0;6.461,4.2851,0;7.0534,3.8991,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;

Duplicates CHEMBL5199236

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.sdf

Formula	C₂₄H₂₀N₄O₃
MW	412.45
InChIKey	FHMFCLKWKLVDOZ-PLJOYGPPNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.8166
PSA	96.11
MR	120.65
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.03939
PM7_Total_Energy_ev	-4846.38947
PM7_Electronic_Energy_ev	-38857.38276
PM7_Dipole_Debye	2.18676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	436.15
PM7_COSMO_Volue_cubic_ang	476.47
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	2.833041432771986
OPENEYE_Name	~{N}-[2-[[3-(3-methoxybenzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)C(=O)c4cccc(c4)OC)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1cccc(c1)OC
InChI	1/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)/f/h25-27H
InChI_3D	1S/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)
AuxInfo	1/1/N:20,24,21,1,2,3,5,8,6,7,4,9,10,11,13,17,12,14,15,16,19,23,22,18,26,27,28,25,30,29,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;d4;;;s4;s5d10;d11s12;d6;d7s15;d8s10;d12;s9;;d20;s13s14;s21;;s18d19;s11s18;s15s19;s16s23;d22;d23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s24;s24;s24;s26;s27;s28;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;5.6303,.9313,0;.868,.5079,0;4.6512,.7277,0;.0088,-3.0058,0;-1.7249,-4.0133,0;5.9423,1.8869,0;;4.293,2.4255,0;3.2858,-.5036,0;1.736,0,0;3.981,1.4699,0;2.6938,.311,0;-.8639,-2.507,0;-1.7352,-3.0082,0;5.2753,2.6388,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.0028,1.262,0;-3.4672,-3.0158,0;6.5642,3.7958,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;2.3337,2.0052,0;-3.4629,-4.0158,0;5.5857,3.5894,0;.4443,-4.254,0;-.8493,-5.0121,0;5.9638,.5588,0;.868,1.0079,0;4.496,.2524,0;.4411,-2.7546,0;-2.156,-4.2665,0;6.4319,1.9887,0;-.4337,.2487,0;3.9579,2.7965,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;6.6674,3.3066,0;6.461,4.2851,0;7.0534,3.8991,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;
Duplicates	CHEMBL5199236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199236.sdf