CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196610_p0 (2539420)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey XGSOXEICFNSPLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

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 1

XLogP3 0

XLogP 5.16

logP 4.6984

PSA 58.36

MR 123.057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.59024

PM7_Total_Energy_ev -4637.19712

PM7_Electronic_Energy_ev -43060.54249

PM7_Dipole_Debye 5.8676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 420.08

PM7_COSMO_Volue_cubic_ang 540.28

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.6137317073170734

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

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

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

InChI 1/C25H31N3O2/c1-2-27(20-21-12-6-5-7-13-21)18-10-3-4-11-19-28-25(30)17-16-23(26-28)22-14-8-9-15-24(22)29/h5-9,12-17,29H,2-4,10-11,18-20H2,1H3

InChI_3D 1S/C25H31N3O2/c1-2-27(20-21-12-6-5-7-13-21)18-10-3-4-11-19-28-25(30)17-16-23(26-28)22-14-8-9-15-24(22)29/h5-9,12-17,29H,2-4,10-11,18-20H2,1H3

AuxInfo 1/0/N:17,24,20,19,1,3,4,2,5,22,21,7,8,6,9,13,14,25,23,18,11,10,15,12,16,26,28,27,30,29/E:(6,7)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;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;s25;s25;s30;/rC:-3.4731,11.0154,0;3.4679,-.0008,0;-2.6085,11.5179,0;-3.476,10.0154,0;3.4723,-1.0008,0;2.6025,.5004,0;-1.738,11.0153,0;-2.6055,9.5128,0;2.6026,-1.5048,0;1.7327,-.0036,0;-1.732,10.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-2.6092,12.0179,0;-3.9094,9.766,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3057,11.2666,0;-2.607,9.0128,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;

Duplicates CHEMBL5196610_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	XGSOXEICFNSPLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
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	1
XLogP3	0
XLogP	5.16
logP	4.6984
PSA	58.36
MR	123.057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.59024
PM7_Total_Energy_ev	-4637.19712
PM7_Electronic_Energy_ev	-43060.54249
PM7_Dipole_Debye	5.8676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	420.08
PM7_COSMO_Volue_cubic_ang	540.28
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.6137317073170734
OPENEYE_Name	2-[6-[benzyl(ethyl)amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(cc1)CN(CC)CCCCCCn2c(=O)ccc(n2)c3ccccc3O
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C25H31N3O2/c1-2-27(20-21-12-6-5-7-13-21)18-10-3-4-11-19-28-25(30)17-16-23(26-28)22-14-8-9-15-24(22)29/h5-9,12-17,29H,2-4,10-11,18-20H2,1H3
InChI_3D	1S/C25H31N3O2/c1-2-27(20-21-12-6-5-7-13-21)18-10-3-4-11-19-28-25(30)17-16-23(26-28)22-14-8-9-15-24(22)29/h5-9,12-17,29H,2-4,10-11,18-20H2,1H3
AuxInfo	1/0/N:17,24,20,19,1,3,4,2,5,22,21,7,8,6,9,13,14,25,23,18,11,10,15,12,16,26,28,27,30,29/E:(6,7)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;;s11;;s19;s19;s20;s21;s17;s22;d15;s16s23s26;s18s24s25;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;s25;s25;s30;/rC:-3.4731,11.0154,0;3.4679,-.0008,0;-2.6085,11.5179,0;-3.476,10.0154,0;3.4723,-1.0008,0;2.6025,.5004,0;-1.738,11.0153,0;-2.6055,9.5128,0;2.6026,-1.5048,0;1.7327,-.0036,0;-1.732,10.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;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;-2.6092,12.0179,0;-3.9094,9.766,0;3.9061,-1.2495,0;2.6024,1.0004,0;-1.3057,11.2666,0;-2.607,9.0128,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.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;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;.8639,-2.0101,0;
Duplicates	CHEMBL5196610_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p0.sdf