CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111925_t1 (13032)

Formula C₂₄H₂₀N₄O₂

MW 396.45

InChIKey CQUAHKHEEKMRMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.0257

PSA 77.21

MR 114.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.79302

PM7_Total_Energy_ev -4550.96565

PM7_Electronic_Energy_ev -39598.0737

PM7_Dipole_Debye 8.79791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 395.85

PM7_COSMO_Volue_cubic_ang 464.79

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.270463521582286

OPENEYE_Name (~{N}~{E})-~{N}-[(6~{S})-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,8(13),9-trien-11-ylidene]pyridine-4-carboxamide

SMILES c1ccc(cc1)c2c3c4n(c(=O)c(=NC(=O)c5ccncc5)n2)CCC4=CC(C3)C

Canonical_SMILES C[C@@H]1C=C2CCn3c2c(C1)c(n/c(=N/C(=O)c1ccncc1)/c3=O)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/h2-8,10-11,13,15H,9,12,14H2,1H3

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/h2-8,10-11,13,15H,9,12,14H2,1H3/b27-22+/t15-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;s8;s6d7;d9;s8s9;d13s15;s12s13;;s14;s15;s21;s19;s16;s10d11;d18s23;s17s19s22;s20w23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s16;s21;s21;s22;s22;s24;s24;s24;/rC:-3.9108,-5.0618,0;-3.19,-5.755,0;-3.6766,-4.0896,0;-2.2252,-5.4731,0;-2.7117,-3.8077,0;-.8675,.4975,0;.8675,.4975,0;-.0795,-5.6448,0;1.4696,-6.4196,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9811,-4.498,0;.3678,-4.7504,0;;1.9169,-5.5252,0;.4714,-6.4794,0;1.366,-4.6906,0;-.3013,-4.0073,0;1.767,-2.9339,0;0,-1,0;2.8809,-5.2592,0;2.9257,-4.2602,0;.866,-2.5,0;.8778,-8.1816,0;0,2.0104,0;-.1375,-3.0208,0;1.9895,-3.9088,0;.866,-1.5,0;2.5488,-2.3104,0;-.866,-1.5,0;-4.3908,-5.202,0;-3.3093,-6.2406,0;-4.0385,-3.7446,0;-1.8648,-5.8197,0;-2.5946,-3.3216,0;-1.3001,.2469,0;1.3001,.2469,0;-.4811,-5.3469,0;-.4426,-5.9885,0;1.7451,-6.8369,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0126,-6.6782,0;2.9628,-5.7524,0;3.38,-5.2293,0;3.4202,-4.3347,0;3.0515,-3.7763,0;.3915,-8.2977,0;1.3641,-8.0654,0;.9939,-8.6679,0;

Duplicates CHEMBL111925_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.sdf

Formula	C₂₄H₂₀N₄O₂
MW	396.45
InChIKey	CQUAHKHEEKMRMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.0257
PSA	77.21
MR	114.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.79302
PM7_Total_Energy_ev	-4550.96565
PM7_Electronic_Energy_ev	-39598.0737
PM7_Dipole_Debye	8.79791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	395.85
PM7_COSMO_Volue_cubic_ang	464.79
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.270463521582286
OPENEYE_Name	(~{N}~{E})-~{N}-[(6~{S})-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,8(13),9-trien-11-ylidene]pyridine-4-carboxamide
SMILES	c1ccc(cc1)c2c3c4n(c(=O)c(=NC(=O)c5ccncc5)n2)CCC4=CC(C3)C
Canonical_SMILES	C[C@@H]1C=C2CCn3c2c(C1)c(n/c(=N/C(=O)c1ccncc1)/c3=O)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/h2-8,10-11,13,15H,9,12,14H2,1H3
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/h2-8,10-11,13,15H,9,12,14H2,1H3/b27-22+/t15-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;s8;s6d7;d9;s8s9;d13s15;s12s13;;s14;s15;s21;s19;s16;s10d11;d18s23;s17s19s22;s20w23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11;s16;s21;s21;s22;s22;s24;s24;s24;/rC:-3.9108,-5.0618,0;-3.19,-5.755,0;-3.6766,-4.0896,0;-2.2252,-5.4731,0;-2.7117,-3.8077,0;-.8675,.4975,0;.8675,.4975,0;-.0795,-5.6448,0;1.4696,-6.4196,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9811,-4.498,0;.3678,-4.7504,0;;1.9169,-5.5252,0;.4714,-6.4794,0;1.366,-4.6906,0;-.3013,-4.0073,0;1.767,-2.9339,0;0,-1,0;2.8809,-5.2592,0;2.9257,-4.2602,0;.866,-2.5,0;.8778,-8.1816,0;0,2.0104,0;-.1375,-3.0208,0;1.9895,-3.9088,0;.866,-1.5,0;2.5488,-2.3104,0;-.866,-1.5,0;-4.3908,-5.202,0;-3.3093,-6.2406,0;-4.0385,-3.7446,0;-1.8648,-5.8197,0;-2.5946,-3.3216,0;-1.3001,.2469,0;1.3001,.2469,0;-.4811,-5.3469,0;-.4426,-5.9885,0;1.7451,-6.8369,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0126,-6.6782,0;2.9628,-5.7524,0;3.38,-5.2293,0;3.4202,-4.3347,0;3.0515,-3.7763,0;.3915,-8.2977,0;1.3641,-8.0654,0;.9939,-8.6679,0;
Duplicates	CHEMBL111925_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111925_t1.sdf