CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102807 (2920)

Formula C₂₀H₁₉N₅O

MW 345.4

InChIKey KJCLPXFGPVCAKL-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 2.9394

PSA 79.27

MR 109.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.31103

PM7_Total_Energy_ev -3938.24763

PM7_Electronic_Energy_ev -30245.7273

PM7_Dipole_Debye 7.06507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 368.32

PM7_COSMO_Volue_cubic_ang 408.94

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.4291115464318094

OPENEYE_Name (4~{S})-3-[4-(benzylamino)quinazolin-7-yl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)CNc2c3ccc(cc3ncn2)C4=NNC(=O)CC4C

Canonical_SMILES O=C1NN=C([C@H](C1)C)c1ccc2c(c1)ncnc2NCc1ccccc1

InChI 1/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/f/h21,24H

InChI_3D 1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m0/s1

AuxInfo 1/1/N:19,1,2,3,6,7,5,4,17,8,20,9,18,12,11,10,13,16,15,14,25,21,22,24,23,26/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;d6s7;s8d10;s10;s11;;s16;s15s17;s18;s12;d9s13;s9d14;d15;s16s23;s14s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s24;s25;/rC:6.0767,-3.5044,0;5.212,-4.0068,0;6.0797,-2.5043,0;.8679,-.4977,0;;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;4.3357,-2.499,0;1.7358,1.0056,0;2.6038,-.4989,0;-1.5181,1.8761,0;-3.2575,2.8733,0;-2.3878,3.3772,0;-1.5224,2.8761,0;-.5372,2.7049,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;-2.3878,1.3722,0;-3.2617,1.8683,0;2.6037,-1.4989,0;-4.1229,3.3744,0;6.5097,-3.7544,0;5.2127,-4.5068,0;6.5131,-2.255,0;.8677,-.9977,0;-.4326,-.2506,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.8679,2.0135,0;3.9064,1.258,0;-2.0663,3.7601,0;-2.7095,3.76,0;-1.3517,3.3461,0;-.6228,2.2123,0;-.4516,3.1975,0;-.0446,2.6193,0;3.2197,-2.432,0;3.7197,-1.566,0;-3.6944,1.6177,0;2.1707,-1.7489,0;

Duplicates CHEMBL102807;CHEMBL103976;CHEMBL319217_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.sdf

Formula	C₂₀H₁₉N₅O
MW	345.4
InChIKey	KJCLPXFGPVCAKL-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	2.9394
PSA	79.27
MR	109.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.31103
PM7_Total_Energy_ev	-3938.24763
PM7_Electronic_Energy_ev	-30245.7273
PM7_Dipole_Debye	7.06507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	368.32
PM7_COSMO_Volue_cubic_ang	408.94
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.4291115464318094
OPENEYE_Name	(4~{S})-3-[4-(benzylamino)quinazolin-7-yl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)CNc2c3ccc(cc3ncn2)C4=NNC(=O)CC4C
Canonical_SMILES	O=C1NN=C([C@H](C1)C)c1ccc2c(c1)ncnc2NCc1ccccc1
InChI	1/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/f/h21,24H
InChI_3D	1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23)/t13-/m0/s1
AuxInfo	1/1/N:19,1,2,3,6,7,5,4,17,8,20,9,18,12,11,10,13,16,15,14,25,21,22,24,23,26/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5d8;d6s7;s8d10;s10;s11;;s16;s15s17;s18;s12;d9s13;s9d14;d15;s16s23;s14s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s24;s25;/rC:6.0767,-3.5044,0;5.212,-4.0068,0;6.0797,-2.5043,0;.8679,-.4977,0;;4.3416,-3.5042,0;5.2092,-2.0017,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;0,1.0056,0;4.3357,-2.499,0;1.7358,1.0056,0;2.6038,-.4989,0;-1.5181,1.8761,0;-3.2575,2.8733,0;-2.3878,3.3772,0;-1.5224,2.8761,0;-.5372,2.7049,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;-2.3878,1.3722,0;-3.2617,1.8683,0;2.6037,-1.4989,0;-4.1229,3.3744,0;6.5097,-3.7544,0;5.2127,-4.5068,0;6.5131,-2.255,0;.8677,-.9977,0;-.4326,-.2506,0;3.9093,-3.7554,0;5.2107,-1.5017,0;.8679,2.0135,0;3.9064,1.258,0;-2.0663,3.7601,0;-2.7095,3.76,0;-1.3517,3.3461,0;-.6228,2.2123,0;-.4516,3.1975,0;-.0446,2.6193,0;3.2197,-2.432,0;3.7197,-1.566,0;-3.6944,1.6177,0;2.1707,-1.7489,0;
Duplicates	CHEMBL102807;CHEMBL103976;CHEMBL319217_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102807.sdf