CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112366_t1 (13550)

Formula C₂₃H₁₉N₅O₂

MW 397.44

InChIKey YNDZVCQXSNDTNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.5994

PSA 101.06

MR 113.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.83944

PM7_Total_Energy_ev -4600.58754

PM7_Electronic_Energy_ev -39892.80097

PM7_Dipole_Debye 6.37971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 461.94

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 3.3969127045753194

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

SMILES c1ccc(cc1)c2c3c4n(c(=O)c(=NC(=O)c5ccncc5)n2)CCC4CC(=N)C3

Canonical_SMILES N=C1C[C@H]2CCn3c2c(C1)c(n/c(=N/C(=O)c1ccncc1)/c3=O)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/h1-7,9-10,16,24H,8,11-13H2

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/h1-7,9-10,16,24H,8,11-13H2/b24-17+,27-21+/t16-/m1/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;s8;s6d7;s9;d13s15;s8s9;s12s13;;s14;s15;s21;s19;s10d11;d18s23;s16s19s22;w17;s20w23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s15;s21;s21;s22;s22;s27;/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;1.366,-4.6906,0;.4714,-6.4794,0;-.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;0,2.0104,0;-.1375,-3.0208,0;1.9895,-3.9088,0;.0241,-7.3738,0;.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;1.4124,-6.9163,0;1.9488,-6.5622,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4178,-5.5551,0;2.9628,-5.7524,0;3.38,-5.2293,0;3.4202,-4.3347,0;3.0515,-3.7763,0;-.475,-7.4037,0;

Duplicates CHEMBL112366_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.sdf

Formula	C₂₃H₁₉N₅O₂
MW	397.44
InChIKey	YNDZVCQXSNDTNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.5994
PSA	101.06
MR	113.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.83944
PM7_Total_Energy_ev	-4600.58754
PM7_Electronic_Energy_ev	-39892.80097
PM7_Dipole_Debye	6.37971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	461.94
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	3.3969127045753194
OPENEYE_Name	(~{N}~{E})-~{N}-[(4~{R})-6-imino-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-8(13),9-dien-11-ylidene]pyridine-4-carboxamide
SMILES	c1ccc(cc1)c2c3c4n(c(=O)c(=NC(=O)c5ccncc5)n2)CCC4CC(=N)C3
Canonical_SMILES	N=C1C[C@H]2CCn3c2c(C1)c(n/c(=N/C(=O)c1ccncc1)/c3=O)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/h1-7,9-10,16,24H,8,11-13H2
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/h1-7,9-10,16,24H,8,11-13H2/b24-17+,27-21+/t16-/m1/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d4s5;s8;s6d7;s9;d13s15;s8s9;s12s13;;s14;s15;s21;s19;s10d11;d18s23;s16s19s22;w17;s20w23;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s15;s21;s21;s22;s22;s27;/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;1.366,-4.6906,0;.4714,-6.4794,0;-.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;0,2.0104,0;-.1375,-3.0208,0;1.9895,-3.9088,0;.0241,-7.3738,0;.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;1.4124,-6.9163,0;1.9488,-6.5622,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4178,-5.5551,0;2.9628,-5.7524,0;3.38,-5.2293,0;3.4202,-4.3347,0;3.0515,-3.7763,0;-.475,-7.4037,0;
Duplicates	CHEMBL112366_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112366_t1.sdf