CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194196 (2536781)

Formula C₂₄H₂₃N₃O

MW 369.47

InChIKey KCLBQZLBSVZMIV-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.7

logP 5.4366

PSA 57.78

MR 114.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.31504

PM7_Total_Energy_ev -4112.06405

PM7_Electronic_Energy_ev -36386.19423

PM7_Dipole_Debye 3.01946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 362.15

PM7_COSMO_Volue_cubic_ang 472.32

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.6534869924629225

OPENEYE_Name ~{N}-(3-ethylphenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2cccc(c2)CC)c3cc4cc[nH]c4nc3

Canonical_SMILES CCc1cccc(c1)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C24H23N3O/c1-2-17-5-4-8-22(14-17)27-23(28)10-9-18-6-3-7-19(13-18)21-15-20-11-12-25-24(20)26-16-21/h3-8,11-16H,2,9-10H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H23N3O/c1-2-17-5-4-8-22(14-17)27-23(28)10-9-18-6-3-7-19(13-18)21-15-20-11-12-25-24(20)26-16-21/h3-8,11-16H,2,9-10H2,1H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,23,1,2,5,4,3,6,22,24,7,12,9,10,8,11,17,16,14,13,15,18,20,19,26,25,27,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;;s16;s17s21;s20s22;s11d19;s12s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-1.7372,3.0046,0;-7.8151,-1.5172,0;-.8718,2.5033,0;-2.607,2.5007,0;-7.8107,-2.5172,0;-6.9453,-1.0133,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0756,-2.5146,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-6.9454,-3.0185,0;-6.0711,-1.5095,0;1.736,-.0013,0;-5.2073,-.0082,0;-6.9454,-5.0185,0;-3.4767,.9943,0;-6.9454,-4.0185,0;-4.342,.493,0;.868,-.4979,0;2.6938,-.3126,0;-5.2059,-1.0082,0;-6.0741,.4905,0;-1.7372,3.5046,0;-8.2488,-1.2685,0;-.4392,2.7539,0;-3.0396,2.7513,0;-8.2434,-2.7679,0;-6.9475,-.5133,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.643,-2.7653,0;-.4327,-.2506,0;3.7858,.5022,0;-6.4454,-5.0185,0;-7.4454,-5.0185,0;-6.9454,-5.5185,0;-3.2261,.5616,0;-3.7274,1.4269,0;-6.4454,-4.0185,0;-7.4454,-4.0185,0;-4.5926,.9257,0;-4.0914,.0604,0;2.8483,-.7881,0;-4.7725,-1.2576,0;

Duplicates CHEMBL5194196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.sdf

Formula	C₂₄H₂₃N₃O
MW	369.47
InChIKey	KCLBQZLBSVZMIV-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.7
logP	5.4366
PSA	57.78
MR	114.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.31504
PM7_Total_Energy_ev	-4112.06405
PM7_Electronic_Energy_ev	-36386.19423
PM7_Dipole_Debye	3.01946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	362.15
PM7_COSMO_Volue_cubic_ang	472.32
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.6534869924629225
OPENEYE_Name	~{N}-(3-ethylphenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2cccc(c2)CC)c3cc4cc[nH]c4nc3
Canonical_SMILES	CCc1cccc(c1)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C24H23N3O/c1-2-17-5-4-8-22(14-17)27-23(28)10-9-18-6-3-7-19(13-18)21-15-20-11-12-25-24(20)26-16-21/h3-8,11-16H,2,9-10H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H23N3O/c1-2-17-5-4-8-22(14-17)27-23(28)10-9-18-6-3-7-19(13-18)21-15-20-11-12-25-24(20)26-16-21/h3-8,11-16H,2,9-10H2,1H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,23,1,2,5,4,3,6,22,24,7,12,9,10,8,11,17,16,14,13,15,18,20,19,26,25,27,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;;s16;s17s21;s20s22;s11d19;s12s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-1.7372,3.0046,0;-7.8151,-1.5172,0;-.8718,2.5033,0;-2.607,2.5007,0;-7.8107,-2.5172,0;-6.9453,-1.0133,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0756,-2.5146,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-6.9454,-3.0185,0;-6.0711,-1.5095,0;1.736,-.0013,0;-5.2073,-.0082,0;-6.9454,-5.0185,0;-3.4767,.9943,0;-6.9454,-4.0185,0;-4.342,.493,0;.868,-.4979,0;2.6938,-.3126,0;-5.2059,-1.0082,0;-6.0741,.4905,0;-1.7372,3.5046,0;-8.2488,-1.2685,0;-.4392,2.7539,0;-3.0396,2.7513,0;-8.2434,-2.7679,0;-6.9475,-.5133,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.643,-2.7653,0;-.4327,-.2506,0;3.7858,.5022,0;-6.4454,-5.0185,0;-7.4454,-5.0185,0;-6.9454,-5.5185,0;-3.2261,.5616,0;-3.7274,1.4269,0;-6.4454,-4.0185,0;-7.4454,-4.0185,0;-4.5926,.9257,0;-4.0914,.0604,0;2.8483,-.7881,0;-4.7725,-1.2576,0;
Duplicates	CHEMBL5194196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194196.sdf