CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111925_t0 (13031)

Formula C₂₄H₂₀N₄O₂

MW 396.45

InChIKey KYFWUBJMTHVBIF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.7777

PSA 74.66

MR 121.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.69088

PM7_Total_Energy_ev -4552.34028

PM7_Electronic_Energy_ev -39001.48163

PM7_Dipole_Debye 7.43494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 404.8

PM7_COSMO_Volue_cubic_ang 463.85

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.9477056112852664

OPENEYE_Name ~{N}-[(11~{R})-6-methyl-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)C)NC(=O)c5ccncc5

Canonical_SMILES Cc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1

InChI 1/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,21,10,11,22,9,8,16,12,14,15,13,18,17,23,20,19,25,26,28,27,30,29/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;d8;s6d7;s9;s8d9;s13d15;s12s13;;s14;s15;s21;s19;s16;s10d11;d18s23;s17s19s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s24;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;3.0386,-6.6073,0;2.6228,-4.651,0;.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;3.2465,-7.5854,0;0,2.0104,0;.4062,-4.2829,0;2.6228,-3.651,0;.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;2.7574,-7.6894,0;3.7356,-7.4815,0;3.3505,-8.0745,0;1.299,-1.25,0;

Duplicates CHEMBL111925_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.sdf

Formula	C₂₄H₂₀N₄O₂
MW	396.45
InChIKey	KYFWUBJMTHVBIF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.7777
PSA	74.66
MR	121.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.69088
PM7_Total_Energy_ev	-4552.34028
PM7_Electronic_Energy_ev	-39001.48163
PM7_Dipole_Debye	7.43494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	404.8
PM7_COSMO_Volue_cubic_ang	463.85
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.9477056112852664
OPENEYE_Name	~{N}-[(11~{R})-6-methyl-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)C)NC(=O)c5ccncc5
Canonical_SMILES	Cc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1
InChI	1/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,21,10,11,22,9,8,16,12,14,15,13,18,17,23,20,19,25,26,28,27,30,29/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;d8;s6d7;s9;s8d9;s13d15;s12s13;;s14;s15;s21;s19;s16;s10d11;d18s23;s17s19s22;s20s23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s24;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;3.0386,-6.6073,0;2.6228,-4.651,0;.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;3.2465,-7.5854,0;0,2.0104,0;.4062,-4.2829,0;2.6228,-3.651,0;.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;2.7574,-7.6894,0;3.7356,-7.4815,0;3.3505,-8.0745,0;1.299,-1.25,0;
Duplicates	CHEMBL111925_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t0.sdf