CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109140_t1 (9801)

Formula C₁₉H₂₄N₄O₂

MW 340.42

InChIKey WNWDYGFNPDPHER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.8019

PSA 67.68

MR 101.778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.04307

PM7_Total_Energy_ev -3989.75406

PM7_Electronic_Energy_ev -29549.33304

PM7_Dipole_Debye 4.63519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 388.73

PM7_COSMO_Volue_cubic_ang 423.75

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.768675900621118

OPENEYE_Name 3-methyl-6-[4-[2-[4-(nitrosomethyl)phenoxy]ethyl]-1-piperidyl]pyridazine

SMILES c1cc(ccc1CN=O)OCCC2CCN(CC2)c3ccc(nn3)C

Canonical_SMILES O=NCc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C

InChI 1/C19H24N4O2/c1-15-2-7-19(22-21-15)23-11-8-16(9-12-23)10-13-25-18-5-3-17(4-6-18)14-20-24/h2-7,16H,8-14H2,1H3

InChI_3D 1S/C19H24N4O2/c1-15-2-7-19(22-21-15)23-11-8-16(9-12-23)10-13-25-18-5-3-17(4-6-18)14-20-24/h2-7,16H,8-14H2,1H3

AuxInfo 1/0/N:17,5,1,2,3,4,6,12,13,18,14,15,19,11,9,16,7,8,10,22,20,21,23,24,25/E:(3,4)(5,6)(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s16;s18;d9;d10s20;s11;s10s14s15;d22;s8s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;10.605,-3.9445,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;6.0639,-1.209,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;11.2459,-4.7121,0;2.6001,-.5012,0;12.2312,-4.5407,0;8.0343,-.8663,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;10.9887,-3.624,0;10.2212,-4.265,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;5.9783,-.7164,0;6.1496,-1.7016,0;6.9635,-.545,0;7.1348,-1.5302,0;

Duplicates CHEMBL109140_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.sdf

Formula	C₁₉H₂₄N₄O₂
MW	340.42
InChIKey	WNWDYGFNPDPHER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.8019
PSA	67.68
MR	101.778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.04307
PM7_Total_Energy_ev	-3989.75406
PM7_Electronic_Energy_ev	-29549.33304
PM7_Dipole_Debye	4.63519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	388.73
PM7_COSMO_Volue_cubic_ang	423.75
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.768675900621118
OPENEYE_Name	3-methyl-6-[4-[2-[4-(nitrosomethyl)phenoxy]ethyl]-1-piperidyl]pyridazine
SMILES	c1cc(ccc1CN=O)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	O=NCc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C19H24N4O2/c1-15-2-7-19(22-21-15)23-11-8-16(9-12-23)10-13-25-18-5-3-17(4-6-18)14-20-24/h2-7,16H,8-14H2,1H3
InChI_3D	1S/C19H24N4O2/c1-15-2-7-19(22-21-15)23-11-8-16(9-12-23)10-13-25-18-5-3-17(4-6-18)14-20-24/h2-7,16H,8-14H2,1H3
AuxInfo	1/0/N:17,5,1,2,3,4,6,12,13,18,14,15,19,11,9,16,7,8,10,22,20,21,23,24,25/E:(3,4)(5,6)(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s16;s18;d9;d10s20;s11;s10s14s15;d22;s8s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;10.605,-3.9445,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;6.0639,-1.209,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;11.2459,-4.7121,0;2.6001,-.5012,0;12.2312,-4.5407,0;8.0343,-.8663,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;10.9887,-3.624,0;10.2212,-4.265,0;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;5.9783,-.7164,0;6.1496,-1.7016,0;6.9635,-.545,0;7.1348,-1.5302,0;
Duplicates	CHEMBL109140_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109140_t1.sdf