CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191321 (2533631)

Formula C₂₃H₂₀FN₃O

MW 373.43

InChIKey HHAUUAOYDNMVSF-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

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 4.57

logP 5.0089

PSA 57.78

MR 108.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.47471

PM7_Total_Energy_ev -4414.00345

PM7_Electronic_Energy_ev -36646.86967

PM7_Dipole_Debye 1.79108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 355.27

PM7_COSMO_Volue_cubic_ang 459.01

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.706135834718594

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

SMILES c1ccc(c(c1)CNC(=O)CCc2cccc(c2)c3cc4cc[nH]c4nc3)F

Canonical_SMILES O=C(NCc1ccccc1F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H20FN3O/c24-21-7-2-1-5-19(21)14-26-22(28)9-8-16-4-3-6-17(12-16)20-13-18-10-11-25-23(18)27-15-20/h1-7,10-13,15H,8-9,14H2,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C23H20FN3O/c24-21-7-2-1-5-19(21)14-26-22(28)9-8-16-4-3-6-17(12-16)20-13-18-10-11-25-23(18)27-15-20/h1-7,10-13,15H,8-9,14H2,(H,25,27)(H,26,28)

AuxInfo 1/1/N:1,2,3,6,5,4,7,21,23,8,12,10,9,22,11,16,14,13,17,15,18,20,19,28,25,26,24,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;d8;s8d9;s4d10;s9d11s14;d6s10;d5;d7s17;s13;;s16;s17;s20s21;s11d19;s12s19;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-3.5102,10.0048,0;-2.6493,10.5136,0;-2.6025,1.4957,0;-1.7328,1.002,0;-3.5058,9.0048,0;-2.6068,2.5009,0;-1.7751,10.0174,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6316,8.5085,0;-1.7618,9.0123,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-2.6272,7.5086,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-.8921,8.5187,0;-3.945,10.2516,0;-2.6536,11.0136,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9373,8.7522,0;-3.0417,2.7477,0;-1.3447,10.2718,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.1272,7.5107,0;-3.1272,7.5064,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;

Duplicates CHEMBL5191321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.sdf

Formula	C₂₃H₂₀FN₃O
MW	373.43
InChIKey	HHAUUAOYDNMVSF-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
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	4.57
logP	5.0089
PSA	57.78
MR	108.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.47471
PM7_Total_Energy_ev	-4414.00345
PM7_Electronic_Energy_ev	-36646.86967
PM7_Dipole_Debye	1.79108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	355.27
PM7_COSMO_Volue_cubic_ang	459.01
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.706135834718594
OPENEYE_Name	~{N}-[(2-fluorophenyl)methyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1ccc(c(c1)CNC(=O)CCc2cccc(c2)c3cc4cc[nH]c4nc3)F
Canonical_SMILES	O=C(NCc1ccccc1F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H20FN3O/c24-21-7-2-1-5-19(21)14-26-22(28)9-8-16-4-3-6-17(12-16)20-13-18-10-11-25-23(18)27-15-20/h1-7,10-13,15H,8-9,14H2,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C23H20FN3O/c24-21-7-2-1-5-19(21)14-26-22(28)9-8-16-4-3-6-17(12-16)20-13-18-10-11-25-23(18)27-15-20/h1-7,10-13,15H,8-9,14H2,(H,25,27)(H,26,28)
AuxInfo	1/1/N:1,2,3,6,5,4,7,21,23,8,12,10,9,22,11,16,14,13,17,15,18,20,19,28,25,26,24,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;d8;s8d9;s4d10;s9d11s14;d6s10;d5;d7s17;s13;;s16;s17;s20s21;s11d19;s12s19;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-3.5102,10.0048,0;-2.6493,10.5136,0;-2.6025,1.4957,0;-1.7328,1.002,0;-3.5058,9.0048,0;-2.6068,2.5009,0;-1.7751,10.0174,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6316,8.5085,0;-1.7618,9.0123,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-2.6272,7.5086,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-.8921,8.5187,0;-3.945,10.2516,0;-2.6536,11.0136,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9373,8.7522,0;-3.0417,2.7477,0;-1.3447,10.2718,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.1272,7.5107,0;-3.1272,7.5064,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;
Duplicates	CHEMBL5191321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191321.sdf