CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106298_t1 (6622)

Formula C₁₇H₁₈N₄O₂

MW 310.35

InChIKey NDQYUPQGHMVWNT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.8645

PSA 69.07

MR 99.4967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.40415

PM7_Total_Energy_ev -3664.05346

PM7_Electronic_Energy_ev -27554.40547

PM7_Dipole_Debye 6.30377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 318.79

PM7_COSMO_Volue_cubic_ang 361.67

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 3.0997946488973076

OPENEYE_Name 2-(4-methyl-4-oxo-1,4$l^{5}-diazinan-1-yl)-5~{H}-benzo[c][1,5]naphthyridin-6-one

SMILES c1ccc2c(c1)c3c(ccc(n3)N4CCN(=O)(CC4)C)[nH]c2=O

Canonical_SMILES O=c1[nH]c2ccc(nc2c2c1cccc2)N1CC[N+](=O)(CC1)C

InChI 1/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/f/h18H

InChI_3D 1S/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/q+1

AuxInfo 1/1/N:17,1,2,3,4,5,6,13,14,15,16,7,8,9,11,10,12,19,18,20,21,23,22/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9s12;s11s13s14;s15s16s17;d21;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.7695,-5.168,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0654,-3.4432,0;-7.008,-3.7772,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-5.2767,-5.0835,0;-6.2623,-5.2525,0;-5.685,-5.6608,0;-3.2697,2.1948,0;

Duplicates CHEMBL106298_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.sdf

Formula	C₁₇H₁₈N₄O₂
MW	310.35
InChIKey	NDQYUPQGHMVWNT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.8645
PSA	69.07
MR	99.4967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.40415
PM7_Total_Energy_ev	-3664.05346
PM7_Electronic_Energy_ev	-27554.40547
PM7_Dipole_Debye	6.30377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	318.79
PM7_COSMO_Volue_cubic_ang	361.67
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	3.0997946488973076
OPENEYE_Name	2-(4-methyl-4-oxo-1,4$l^{5}-diazinan-1-yl)-5~{H}-benzo[c][1,5]naphthyridin-6-one
SMILES	c1ccc2c(c1)c3c(ccc(n3)N4CCN(=O)(CC4)C)[nH]c2=O
Canonical_SMILES	O=c1[nH]c2ccc(nc2c2c1cccc2)N1CC[N+](=O)(CC1)C
InChI	1/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/f/h18H
InChI_3D	1S/C17H18N4O2/c1-21(23)10-8-20(9-11-21)15-7-6-14-16(19-15)12-4-2-3-5-13(12)17(22)18-14/h2-7H,8-11H2,1H3,(H,18,22)/q+1
AuxInfo	1/1/N:17,1,2,3,4,5,6,13,14,15,16,7,8,9,11,10,12,19,18,20,21,23,22/E:(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;s13;s14;;s10d11;s9s12;s11s13s14;s15s16s17;d21;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-4.5522,-2.5768,0;-6.0489,-1.6996,0;-5.0605,-3.444,0;-6.5571,-2.5668,0;-5.7695,-5.168,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0654,-3.4432,0;-7.008,-3.7772,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-4.1677,-2.2573,0;-4.171,-2.9004,0;-6.5175,-1.5251,0;-5.958,-1.208,0;-4.5914,-3.6172,0;-5.1486,-3.9361,0;-6.9435,-2.8842,0;-6.9374,-2.2421,0;-5.2767,-5.0835,0;-6.2623,-5.2525,0;-5.685,-5.6608,0;-3.2697,2.1948,0;
Duplicates	CHEMBL106298_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106298_t1.sdf