CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196610_p7 (2539421)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey XGSOXEICFNSPLB-YPECOVBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 3.2813

PSA 59.56

MR 124.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.57025

PM7_Total_Energy_ev -4644.78737

PM7_Electronic_Energy_ev -43328.60778

PM7_Dipole_Debye 15.79035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.995

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 425

PM7_COSMO_Volue_cubic_ang 541.76

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 10.995

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -7.324

PM7_Electronigativity_ev 7.324

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 7.306044129664941

OPENEYE_Name (~{R})-benzyl-ethyl-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3ccccc3O

Canonical_SMILES CC[N@@H+](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/p+1/fC25H32N3O2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.0104,9.0102,0;3.4679,-.0008,0;3.5129,8.1427,0;3.5129,9.8777,0;3.4723,-1.0008,0;2.6025,.5004,0;2.5077,8.1427,0;2.5077,9.8777,0;2.6026,-1.5048,0;1.7327,-.0036,0;2,9.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;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;4.5104,9.0102,0;3.9005,.2499,0;3.7635,7.7101,0;3.7635,10.3104,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.259,7.709,0;2.259,10.3114,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.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;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;.8639,-2.0101,0;-.5,9.0102,0;

Duplicates CHEMBL5196610_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	XGSOXEICFNSPLB-YPECOVBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	3.2813
PSA	59.56
MR	124.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.57025
PM7_Total_Energy_ev	-4644.78737
PM7_Electronic_Energy_ev	-43328.60778
PM7_Dipole_Debye	15.79035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.995
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	425
PM7_COSMO_Volue_cubic_ang	541.76
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	10.995
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-7.324
PM7_Electronigativity_ev	7.324
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	7.306044129664941
OPENEYE_Name	(~{R})-benzyl-ethyl-[6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCCn2c(=O)ccc(n2)c3ccccc3O
Canonical_SMILES	CC[N@@H+](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/p+1/fC25H32N3O2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.0104,9.0102,0;3.4679,-.0008,0;3.5129,8.1427,0;3.5129,9.8777,0;3.4723,-1.0008,0;2.6025,.5004,0;2.5077,8.1427,0;2.5077,9.8777,0;2.6026,-1.5048,0;1.7327,-.0036,0;2,9.0102,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,11.0102,0;1,9.0102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;0,10.0102,0;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;4.5104,9.0102,0;3.9005,.2499,0;3.7635,7.7101,0;3.7635,10.3104,0;3.9061,-1.2495,0;2.6024,1.0004,0;2.259,7.709,0;2.259,10.3114,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;.5,11.0102,0;-.5,11.0102,0;0,11.5102,0;1,8.5102,0;1,9.5102,0;-.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;-.5,10.0102,0;.5,10.0102,0;.5,8.0102,0;-.5,8.0102,0;.8639,-2.0101,0;-.5,9.0102,0;
Duplicates	CHEMBL5196610_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196610_p7.sdf