CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194191 (2536775)

Formula C₁₉H₁₈N₄O

MW 318.38

InChIKey YZUZUSOEHIKFHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.9702

PSA 43.18

MR 94.82

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.01696

PM7_Total_Energy_ev -3613.73033

PM7_Electronic_Energy_ev -27709.88241

PM7_Dipole_Debye 4.05279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 335.15

PM7_COSMO_Volue_cubic_ang 375.46

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 2.4070406753645432

OPENEYE_Name (2~{R},6~{R})-4,10-diphenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1ccc(cc1)c2c3n(nn2)C4CN(CC4OC3)c5ccccc5

Canonical_SMILES c1ccc(cc1)N1C[C@@H]2[C@@H](C1)OCc1n2nnc1c1ccccc1

InChI 1/C19H18N4O/c1-3-7-14(8-4-1)19-17-13-24-18-12-22(15-9-5-2-6-10-15)11-16(18)23(17)21-20-19/h1-10,16,18H,11-13H2

InChI_3D 1S/C19H18N4O/c1-3-7-14(8-4-1)19-17-13-24-18-12-22(15-9-5-2-6-10-15)11-16(18)23(17)21-20-19/h1-10,16,18H,11-13H2/t16-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,16,17,15,11,12,18,14,19,13,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;d13;s14;;;s16;s17s18;s13;d20;s14s18s21;s12s16s17;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-2.1469,2.9987,0;6.7925,-1.5099,0;-1.1982,3.3151,0;-2.3529,2.0202,0;5.9279,-2.0124,0;6.7954,-.5098,0;-.448,2.646,0;-1.6027,1.3511,0;5.0574,-1.5098,0;5.9249,-.0073,0;-.6464,1.6607,0;5.0514,-.5047,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;7.2255,-1.7599,0;-1.0973,3.8048,0;-2.828,1.8641,0;5.9286,-2.5124,0;7.2288,-.2605,0;.0263,2.8042,0;-1.7058,.8619,0;4.6251,-1.7611,0;5.9263,.4927,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;

Duplicates CHEMBL5194191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.sdf

Formula	C₁₉H₁₈N₄O
MW	318.38
InChIKey	YZUZUSOEHIKFHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.9702
PSA	43.18
MR	94.82
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.01696
PM7_Total_Energy_ev	-3613.73033
PM7_Electronic_Energy_ev	-27709.88241
PM7_Dipole_Debye	4.05279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	335.15
PM7_COSMO_Volue_cubic_ang	375.46
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	2.4070406753645432
OPENEYE_Name	(2~{R},6~{R})-4,10-diphenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(cc1)c2c3n(nn2)C4CN(CC4OC3)c5ccccc5
Canonical_SMILES	c1ccc(cc1)N1C[C@@H]2[C@@H](C1)OCc1n2nnc1c1ccccc1
InChI	1/C19H18N4O/c1-3-7-14(8-4-1)19-17-13-24-18-12-22(15-9-5-2-6-10-15)11-16(18)23(17)21-20-19/h1-10,16,18H,11-13H2
InChI_3D	1S/C19H18N4O/c1-3-7-14(8-4-1)19-17-13-24-18-12-22(15-9-5-2-6-10-15)11-16(18)23(17)21-20-19/h1-10,16,18H,11-13H2/t16-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,16,17,15,11,12,18,14,19,13,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;d13;s14;;;s16;s17s18;s13;d20;s14s18s21;s12s16s17;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-2.1469,2.9987,0;6.7925,-1.5099,0;-1.1982,3.3151,0;-2.3529,2.0202,0;5.9279,-2.0124,0;6.7954,-.5098,0;-.448,2.646,0;-1.6027,1.3511,0;5.0574,-1.5098,0;5.9249,-.0073,0;-.6464,1.6607,0;5.0514,-.5047,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;7.2255,-1.7599,0;-1.0973,3.8048,0;-2.828,1.8641,0;5.9286,-2.5124,0;7.2288,-.2605,0;.0263,2.8042,0;-1.7058,.8619,0;4.6251,-1.7611,0;5.9263,.4927,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;
Duplicates	CHEMBL5194191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194191.sdf