CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195523 (2538255)

Formula C₂₄H₂₁N₃O

MW 367.45

InChIKey KTBHLRSJVBEOKB-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.5716

PSA 57.78

MR 115.386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.4021

PM7_Total_Energy_ev -4084.4504

PM7_Electronic_Energy_ev -31456.77313

PM7_Dipole_Debye 4.97841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 413.75

PM7_COSMO_Volue_cubic_ang 447.7

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.8072822580645163

OPENEYE_Name (~{E})-~{N}-(3,4-dimethylphenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

SMILES c1cc(cc(c1)C=CC(=O)Nc2ccc(c(c2)C)C)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C)C)/C=C/c1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C24H21N3O/c1-16-6-8-22(12-17(16)2)27-23(28)9-7-18-4-3-5-19(13-18)21-14-20-10-11-25-24(20)26-15-21/h3-15H,1-2H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H21N3O/c1-16-6-8-22(12-17(16)2)27-23(28)9-7-18-4-3-5-19(13-18)21-14-20-10-11-25-24(20)26-15-21/h3-15H,1-2H3,(H,25,26)(H,27,28)/b9-7+

AuxInfo 1/1/N:23,24,1,3,2,4,20,5,21,6,11,9,8,7,10,16,17,15,13,12,14,18,22,19,26,25,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;s15;w20;s21;s16;s17;s10d19;s11s19;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-7.8166,-.5172,0;-6.9468,-.0133,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0771,-1.5146,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-7.8122,-1.5172,0;-6.9469,-2.0185,0;-6.0726,-.5095,0;1.736,-.0013,0;-3.4767,.9943,0;-3.4753,-.0057,0;-4.3406,-.507,0;-8.6775,-2.0185,0;-6.9469,-3.0185,0;.868,-.4979,0;2.6938,-.3126,0;-5.2073,-.0082,0;-4.3391,-1.507,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-8.2503,-.2685,0;-6.949,.4867,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.6444,-1.7653,0;-.4327,-.2506,0;3.7858,.5022,0;-3.9101,1.2437,0;-3.0419,-.2551,0;-8.4269,-2.4511,0;-8.9281,-1.5858,0;-9.1101,-2.2691,0;-6.4469,-3.0185,0;-7.4469,-3.0185,0;-6.9469,-3.5185,0;2.8483,-.7881,0;-5.208,.4918,0;

Duplicates CHEMBL5195523

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.sdf

Formula	C₂₄H₂₁N₃O
MW	367.45
InChIKey	KTBHLRSJVBEOKB-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.5716
PSA	57.78
MR	115.386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.4021
PM7_Total_Energy_ev	-4084.4504
PM7_Electronic_Energy_ev	-31456.77313
PM7_Dipole_Debye	4.97841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	413.75
PM7_COSMO_Volue_cubic_ang	447.7
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.8072822580645163
OPENEYE_Name	(~{E})-~{N}-(3,4-dimethylphenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C=CC(=O)Nc2ccc(c(c2)C)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C)C)/C=C/c1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C24H21N3O/c1-16-6-8-22(12-17(16)2)27-23(28)9-7-18-4-3-5-19(13-18)21-14-20-10-11-25-24(20)26-15-21/h3-15H,1-2H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H21N3O/c1-16-6-8-22(12-17(16)2)27-23(28)9-7-18-4-3-5-19(13-18)21-14-20-10-11-25-24(20)26-15-21/h3-15H,1-2H3,(H,25,26)(H,27,28)/b9-7+
AuxInfo	1/1/N:23,24,1,3,2,4,20,5,21,6,11,9,8,7,10,16,17,15,13,12,14,18,22,19,26,25,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;s15;w20;s21;s16;s17;s10d19;s11s19;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s24;s24;s24;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-7.8166,-.5172,0;-6.9468,-.0133,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0771,-1.5146,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-7.8122,-1.5172,0;-6.9469,-2.0185,0;-6.0726,-.5095,0;1.736,-.0013,0;-3.4767,.9943,0;-3.4753,-.0057,0;-4.3406,-.507,0;-8.6775,-2.0185,0;-6.9469,-3.0185,0;.868,-.4979,0;2.6938,-.3126,0;-5.2073,-.0082,0;-4.3391,-1.507,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-8.2503,-.2685,0;-6.949,.4867,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.6444,-1.7653,0;-.4327,-.2506,0;3.7858,.5022,0;-3.9101,1.2437,0;-3.0419,-.2551,0;-8.4269,-2.4511,0;-8.9281,-1.5858,0;-9.1101,-2.2691,0;-6.4469,-3.0185,0;-7.4469,-3.0185,0;-6.9469,-3.5185,0;2.8483,-.7881,0;-5.208,.4918,0;
Duplicates	CHEMBL5195523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195523.sdf