CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08079 (7626)

Formula C₂₂H₁₇N₅O₂

MW 383.41

InChIKey HEAIZQNMNCHNFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.9271

PSA 74.43

MR 108.99

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.58688

PM7_Total_Energy_ev -4448.95204

PM7_Electronic_Energy_ev -37489.1951

PM7_Dipole_Debye 8.41745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 363.35

PM7_COSMO_Volue_cubic_ang 445.35

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.6007400311949005

OPENEYE_Name 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

SMILES c1ccc(cc1)c2ccc3nnc(n3n2)COc4ccnc5c4ccc(c5)OC

Canonical_SMILES COc1ccc2c(c1)nccc2OCc1nnc2n1nc(cc2)c1ccccc1

InChI 1/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

InChI_3D 1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

AuxInfo 1/0/N:21,1,2,3,5,6,7,4,19,18,8,10,9,22,12,14,11,20,13,15,16,17,23,24,25,26,27,28,29/E:(3,4)(5,6)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;d5s6;s9s11;s7d9;s8d11;;;s16;d18;s12s19;;s17;s10d13;d16;d17s24;d20;s16s17s26;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s21;s22;s22;/rC:7.4865,1.9022,0;8.1548,1.1582,0;6.5069,1.7012,0;.8707,-.4993,0;7.8402,.2035,0;6.1924,.7465,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;6.8574,-.0072,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;5.9168,-2.8626,0;4.3248,-2.5149,0;6.9028,-2.6647,0;7.2133,-1.7081,0;6.5445,-.957,0;-.8705,2.5063,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.4083,-3.7318,0;4.4245,-3.5171,0;5.5651,-1.1624,0;5.2471,-2.1105,0;-.8675,1.5063,0;2.5983,-1.5053,0;7.643,2.3771,0;8.6441,1.2609,0;6.1744,2.0746,0;.8712,-.9993,0;8.1743,-.1684,0;5.7026,.646,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;7.2354,-3.0381,0;7.7027,-1.6055,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates DB08079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.sdf

Formula	C₂₂H₁₇N₅O₂
MW	383.41
InChIKey	HEAIZQNMNCHNFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.9271
PSA	74.43
MR	108.99
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.58688
PM7_Total_Energy_ev	-4448.95204
PM7_Electronic_Energy_ev	-37489.1951
PM7_Dipole_Debye	8.41745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	363.35
PM7_COSMO_Volue_cubic_ang	445.35
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.6007400311949005
OPENEYE_Name	7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
SMILES	c1ccc(cc1)c2ccc3nnc(n3n2)COc4ccnc5c4ccc(c5)OC
Canonical_SMILES	COc1ccc2c(c1)nccc2OCc1nnc2n1nc(cc2)c1ccccc1
InChI	1/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChI_3D	1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
AuxInfo	1/0/N:21,1,2,3,5,6,7,4,19,18,8,10,9,22,12,14,11,20,13,15,16,17,23,24,25,26,27,28,29/E:(3,4)(5,6)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;d5s6;s9s11;s7d9;s8d11;;;s16;d18;s12s19;;s17;s10d13;d16;d17s24;d20;s16s17s26;s14s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s21;s21;s21;s22;s22;/rC:7.4865,1.9022,0;8.1548,1.1582,0;6.5069,1.7012,0;.8707,-.4993,0;7.8402,.2035,0;6.1924,.7465,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;6.8574,-.0072,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;5.9168,-2.8626,0;4.3248,-2.5149,0;6.9028,-2.6647,0;7.2133,-1.7081,0;6.5445,-.957,0;-.8705,2.5063,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.4083,-3.7318,0;4.4245,-3.5171,0;5.5651,-1.1624,0;5.2471,-2.1105,0;-.8675,1.5063,0;2.5983,-1.5053,0;7.643,2.3771,0;8.6441,1.2609,0;6.1744,2.0746,0;.8712,-.9993,0;8.1743,-.1684,0;5.7026,.646,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;7.2354,-3.0381,0;7.7027,-1.6055,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	DB08079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08079.sdf