CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112366_t0 (13549)

Formula C₂₃H₁₉N₅O₂

MW 397.44

InChIKey KUPGNWKDDKVLPV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.6327

PSA 100.68

MR 120.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.0301

PM7_Total_Energy_ev -4602.08789

PM7_Electronic_Energy_ev -39091.12258

PM7_Dipole_Debye 8.56467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 400.34

PM7_COSMO_Volue_cubic_ang 457.53

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.8050183783783784

OPENEYE_Name ~{N}-[(11~{R})-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide

SMILES c1ccc(cc1)C2=NC(C(=O)N3c4c2cc(cc4CC3)N)NC(=O)c5ccncc5

Canonical_SMILES Nc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1

InChI 1/C23H19N5O2/c24-17-12-16-8-11-28-20(16)18(13-17)19(14-4-2-1-3-5-14)26-21(23(28)30)27-22(29)15-6-9-25-10-7-15/h1-7,9-10,12-13,21H,8,11,24H2,(H,27,29)/f/h27H

InChI_3D 1S/C23H19N5O2/c24-17-12-16-8-11-28-20(16)18(13-17)19(14-4-2-1-3-5-14)26-21(23(28)30)27-22(29)15-6-9-25-10-7-15/h1-7,9-10,12-13,21H,8,11,24H2,(H,27,29)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,21,10,11,22,9,8,12,14,15,17,13,18,16,23,20,19,27,24,25,28,26,30,29/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;d8;s6d7;s9;s13d15;s8d9;s12s13;;s14;s15;s21;s19;s10d11;d18s23;s16s19s22;s17;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s27;s27;s28;/rC:-1.2714,-8.2312,0;-.2757,-8.3238,0;-1.6944,-7.3251,0;.3029,-7.5018,0;-1.1158,-6.5031,0;-.8675,.4975,0;.8675,.4975,0;2.0876,-6.2982,0;3.7818,-5.9381,0;-.8675,1.5027,0;.8675,1.5027,0;-.1142,-6.5873,0;1.8796,-5.3201,0;;3.5738,-4.96,0;2.6228,-4.651,0;3.0386,-6.6073,0;.8931,-5.1563,0;1.841,-3.0275,0;0,-1,0;4.1616,-4.151,0;3.5738,-3.342,0;.866,-3.25,0;0,2.0104,0;.4062,-4.2829,0;2.6228,-3.651,0;3.2465,-7.5854,0;.866,-1.5,0;2.0635,-2.0526,0;-.866,-1.5,0;-1.5592,-8.6401,0;-.0661,-8.7777,0;-2.1925,-7.281,0;.8008,-7.5481,0;-1.3273,-6.05,0;-1.3001,.2469,0;1.3001,.2469,0;1.716,-6.6328,0;4.2573,-6.0926,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5332,-4.4855,0;4.5332,-3.8164,0;4.0069,-3.092,0;3.3705,-2.8852,0;.3786,-3.1387,0;2.8749,-7.92,0;3.722,-7.7399,0;1.299,-1.25,0;

Duplicates CHEMBL112366_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.sdf

Formula	C₂₃H₁₉N₅O₂
MW	397.44
InChIKey	KUPGNWKDDKVLPV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.6327
PSA	100.68
MR	120.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.0301
PM7_Total_Energy_ev	-4602.08789
PM7_Electronic_Energy_ev	-39091.12258
PM7_Dipole_Debye	8.56467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	400.34
PM7_COSMO_Volue_cubic_ang	457.53
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.8050183783783784
OPENEYE_Name	~{N}-[(11~{R})-6-amino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N3c4c2cc(cc4CC3)N)NC(=O)c5ccncc5
Canonical_SMILES	Nc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1
InChI	1/C23H19N5O2/c24-17-12-16-8-11-28-20(16)18(13-17)19(14-4-2-1-3-5-14)26-21(23(28)30)27-22(29)15-6-9-25-10-7-15/h1-7,9-10,12-13,21H,8,11,24H2,(H,27,29)/f/h27H
InChI_3D	1S/C23H19N5O2/c24-17-12-16-8-11-28-20(16)18(13-17)19(14-4-2-1-3-5-14)26-21(23(28)30)27-22(29)15-6-9-25-10-7-15/h1-7,9-10,12-13,21H,8,11,24H2,(H,27,29)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,21,10,11,22,9,8,12,14,15,17,13,18,16,23,20,19,27,24,25,28,26,30,29/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;d8;s6d7;s9;s13d15;s8d9;s12s13;;s14;s15;s21;s19;s10d11;d18s23;s16s19s22;s17;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s27;s27;s28;/rC:-1.2714,-8.2312,0;-.2757,-8.3238,0;-1.6944,-7.3251,0;.3029,-7.5018,0;-1.1158,-6.5031,0;-.8675,.4975,0;.8675,.4975,0;2.0876,-6.2982,0;3.7818,-5.9381,0;-.8675,1.5027,0;.8675,1.5027,0;-.1142,-6.5873,0;1.8796,-5.3201,0;;3.5738,-4.96,0;2.6228,-4.651,0;3.0386,-6.6073,0;.8931,-5.1563,0;1.841,-3.0275,0;0,-1,0;4.1616,-4.151,0;3.5738,-3.342,0;.866,-3.25,0;0,2.0104,0;.4062,-4.2829,0;2.6228,-3.651,0;3.2465,-7.5854,0;.866,-1.5,0;2.0635,-2.0526,0;-.866,-1.5,0;-1.5592,-8.6401,0;-.0661,-8.7777,0;-2.1925,-7.281,0;.8008,-7.5481,0;-1.3273,-6.05,0;-1.3001,.2469,0;1.3001,.2469,0;1.716,-6.6328,0;4.2573,-6.0926,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5332,-4.4855,0;4.5332,-3.8164,0;4.0069,-3.092,0;3.3705,-2.8852,0;.3786,-3.1387,0;2.8749,-7.92,0;3.722,-7.7399,0;1.299,-1.25,0;
Duplicates	CHEMBL112366_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t0.sdf