CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186646_p0 (2528509)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey PILKRSPVUNILDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 4.3083

PSA 58.36

MR 118.25

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.3723

PM7_Total_Energy_ev -4487.20962

PM7_Electronic_Energy_ev -40008.77686

PM7_Dipole_Debye 5.01272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 409.52

PM7_COSMO_Volue_cubic_ang 515.87

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.676365449812326

OPENEYE_Name 2-[6-[benzyl(methyl)amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one

SMILES c1ccc(cc1)CN(C)CCCCCCn2c(=O)ccc(n2)c3ccccc3O

Canonical_SMILES CN(Cc1ccccc1)CCCCCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3

InChI_3D 1S/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3

AuxInfo 1/0/N:17,20,19,1,3,4,2,5,22,21,7,8,6,9,13,14,24,23,18,11,10,15,12,16,25,27,26,29,28/E:(5,6)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s19;s20;s21;s22;d15;s16s23s25;s17s18s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.4731,11.0154,0;3.4679,-.0008,0;3.476,10.0154,0;2.6085,11.5179,0;3.4723,-1.0008,0;2.6025,.5004,0;2.6055,9.5128,0;1.738,11.0153,0;2.6026,-1.5048,0;1.7327,-.0036,0;1.7321,10.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-.866,9.5102,0;.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9061,11.2654,0;3.9005,.2499,0;3.9094,9.766,0;2.6092,12.0179,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.607,9.0128,0;1.3057,11.2666,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;-1.116,9.0772,0;-.616,9.9432,0;-1.299,9.7602,0;1.116,9.0772,0;.616,9.9432,0;.5,5.0102,0;-.5,5.0102,0;-.5,6.0102,0;.5,6.0102,0;.5,4.0102,0;-.5,4.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5186646_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	PILKRSPVUNILDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	4.3083
PSA	58.36
MR	118.25
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.3723
PM7_Total_Energy_ev	-4487.20962
PM7_Electronic_Energy_ev	-40008.77686
PM7_Dipole_Debye	5.01272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	409.52
PM7_COSMO_Volue_cubic_ang	515.87
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.676365449812326
OPENEYE_Name	2-[6-[benzyl(methyl)amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(cc1)CN(C)CCCCCCn2c(=O)ccc(n2)c3ccccc3O
Canonical_SMILES	CN(Cc1ccccc1)CCCCCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3
InChI_3D	1S/C24H29N3O2/c1-26(19-20-11-5-4-6-12-20)17-9-2-3-10-18-27-24(29)16-15-22(25-27)21-13-7-8-14-23(21)28/h4-8,11-16,28H,2-3,9-10,17-19H2,1H3
AuxInfo	1/0/N:17,20,19,1,3,4,2,5,22,21,7,8,6,9,13,14,24,23,18,11,10,15,12,16,25,27,26,29,28/E:(5,6)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s19;s20;s21;s22;d15;s16s23s25;s17s18s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.4731,11.0154,0;3.4679,-.0008,0;3.476,10.0154,0;2.6085,11.5179,0;3.4723,-1.0008,0;2.6025,.5004,0;2.6055,9.5128,0;1.738,11.0153,0;2.6026,-1.5048,0;1.7327,-.0036,0;1.7321,10.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-.866,9.5102,0;.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;0,9.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9061,11.2654,0;3.9005,.2499,0;3.9094,9.766,0;2.6092,12.0179,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.607,9.0128,0;1.3057,11.2666,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;-1.116,9.0772,0;-.616,9.9432,0;-1.299,9.7602,0;1.116,9.0772,0;.616,9.9432,0;.5,5.0102,0;-.5,5.0102,0;-.5,6.0102,0;.5,6.0102,0;.5,4.0102,0;-.5,4.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5186646_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186646_p0.sdf