CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192691 (2535111)

Formula C₂₃H₂₁N₃O

MW 355.44

InChIKey AKGPGVRWHYXNFZ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

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 4.31

logP 4.9017

PSA 57.78

MR 108.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.96141

PM7_Total_Energy_ev -3961.89201

PM7_Electronic_Energy_ev -33291.41649

PM7_Dipole_Debye 3.89418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 363.32

PM7_COSMO_Volue_cubic_ang 447.84

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.705462826943748

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

SMILES c1cc(cc(c1)CCNC(=O)c2cccc(c2)C)c3cc4cc[nH]c4nc3

Canonical_SMILES Cc1cccc(c1)C(=O)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H21N3O/c1-16-4-2-7-20(12-16)23(27)25-10-8-17-5-3-6-18(13-17)21-14-19-9-11-24-22(19)26-15-21/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H,25,27)/f/h24-25H

InChI_3D 1S/C23H21N3O/c1-16-4-2-7-20(12-16)23(27)25-10-8-17-5-3-6-18(13-17)21-14-19-9-11-24-22(19)26-15-21/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H,25,27)

AuxInfo 1/1/N:21,2,1,6,5,3,4,22,7,23,12,10,9,8,11,18,17,14,13,16,15,19,20,25,26,24,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;d7;s7d8;s3d9;s8d11s14;s4d10;d5s9;d6s10;s13;s16;s18;s17;s22;s11d19;s12s19;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-1.7372,3.0046,0;-8.6744,-.0108,0;-.8718,2.5033,0;-7.8069,.4867,0;-2.607,2.5007,0;-8.6744,-1.016,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9394,-1.016,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-6.9394,-.0108,0;-2.6114,1.4956,0;-7.8068,-1.5237,0;1.736,-.0013,0;-6.0741,.4905,0;-7.8068,-2.5237,0;-3.4767,.9943,0;-4.342,.493,0;.868,-.4979,0;2.6938,-.3126,0;-5.2073,-.0082,0;-6.0755,1.4905,0;-1.7372,3.5046,0;-9.107,.2399,0;-.4392,2.7539,0;-7.8069,.9867,0;-3.0396,2.7513,0;-9.1081,-1.2647,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-6.5056,-1.2647,0;-.4327,-.2506,0;3.7858,.5022,0;-8.3068,-2.5237,0;-7.3068,-2.5237,0;-7.8068,-3.0237,0;-3.7274,1.4269,0;-3.2261,.5616,0;-4.5926,.9257,0;-4.0914,.0604,0;2.8483,-.7881,0;-5.2066,-.5082,0;

Duplicates CHEMBL5192691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.sdf

Formula	C₂₃H₂₁N₃O
MW	355.44
InChIKey	AKGPGVRWHYXNFZ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
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	4.31
logP	4.9017
PSA	57.78
MR	108.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.96141
PM7_Total_Energy_ev	-3961.89201
PM7_Electronic_Energy_ev	-33291.41649
PM7_Dipole_Debye	3.89418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	363.32
PM7_COSMO_Volue_cubic_ang	447.84
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.705462826943748
OPENEYE_Name	3-methyl-~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]benzamide
SMILES	c1cc(cc(c1)CCNC(=O)c2cccc(c2)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	Cc1cccc(c1)C(=O)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H21N3O/c1-16-4-2-7-20(12-16)23(27)25-10-8-17-5-3-6-18(13-17)21-14-19-9-11-24-22(19)26-15-21/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H,25,27)/f/h24-25H
InChI_3D	1S/C23H21N3O/c1-16-4-2-7-20(12-16)23(27)25-10-8-17-5-3-6-18(13-17)21-14-19-9-11-24-22(19)26-15-21/h2-7,9,11-15H,8,10H2,1H3,(H,24,26)(H,25,27)
AuxInfo	1/1/N:21,2,1,6,5,3,4,22,7,23,12,10,9,8,11,18,17,14,13,16,15,19,20,25,26,24,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;d7;s7d8;s3d9;s8d11s14;s4d10;d5s9;d6s10;s13;s16;s18;s17;s22;s11d19;s12s19;s20s23;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-1.7372,3.0046,0;-8.6744,-.0108,0;-.8718,2.5033,0;-7.8069,.4867,0;-2.607,2.5007,0;-8.6744,-1.016,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9394,-1.016,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-6.9394,-.0108,0;-2.6114,1.4956,0;-7.8068,-1.5237,0;1.736,-.0013,0;-6.0741,.4905,0;-7.8068,-2.5237,0;-3.4767,.9943,0;-4.342,.493,0;.868,-.4979,0;2.6938,-.3126,0;-5.2073,-.0082,0;-6.0755,1.4905,0;-1.7372,3.5046,0;-9.107,.2399,0;-.4392,2.7539,0;-7.8069,.9867,0;-3.0396,2.7513,0;-9.1081,-1.2647,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-6.5056,-1.2647,0;-.4327,-.2506,0;3.7858,.5022,0;-8.3068,-2.5237,0;-7.3068,-2.5237,0;-7.8068,-3.0237,0;-3.7274,1.4269,0;-3.2261,.5616,0;-4.5926,.9257,0;-4.0914,.0604,0;2.8483,-.7881,0;-5.2066,-.5082,0;
Duplicates	CHEMBL5192691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192691.sdf