CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190563_p7 (2532800)

Formula C₂₅H₃₂N₃O₃

MW 422.55

InChIKey LHPMIKKBUBBPJC-FNJBSZTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 2.8998

PSA 68.79

MR 126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.14747

PM7_Total_Energy_ev -4939.83935

PM7_Electronic_Energy_ev -47713.3715

PM7_Dipole_Debye 15.5966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.051

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 407.58

PM7_COSMO_Volue_cubic_ang 547.97

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 11.051

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -7.3035

PM7_Electronigativity_ev 7.3035

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 7.116892895263509

OPENEYE_Name (~{S})-6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl-[(2-methoxyphenyl)methyl]-methyl-ammonium

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCC[NH+](C)Cc3ccccc3OC)O

Canonical_SMILES COc1ccccc1C[N@H+](CCCCCCn1nc(ccc1=O)c1ccccc1O)C

InChI 1/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3/p+1/fC25H32N3O3/h27H/q+1

InChI_3D 1S/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,21,20,2,1,3,4,23,22,6,5,7,8,13,14,25,24,19,10,9,15,11,12,16,26,28,27,30,29,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9s13;s14;;;s10;;s20;s20;s21;s22;s23;d15;s16s24s26;s17s19s25;d16;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.4679,-.0008,0;.8721,12.5103,0;3.4723,-1.0008,0;.0089,13.0153,0;2.6025,.5004,0;.872,11.5102,0;2.6026,-1.5048,0;-.8631,12.5153,0;1.7327,-.0036,0;0,11.0102,0;1.7284,-1.0087,0;-.872,11.5102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1,9.0102,0;-2.604,11.5153,0;0,10.0102,0;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;-1.7395,11.0128,0;3.9005,.2499,0;1.3058,12.759,0;3.9061,-1.2495,0;.0111,13.5153,0;2.6024,1.0004,0;1.3046,11.2596,0;2.6048,-2.0048,0;-1.2946,12.7679,0;0,-.5,0;-1.3001,.247,0;1,8.5102,0;1,9.5102,0;1.5,9.0102,0;-2.3527,11.9476,0;-2.8553,11.083,0;-3.0363,11.7666,0;-.5,10.0102,0;.5,10.0102,0;-.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;-.5,9.0102,0;

Duplicates CHEMBL5190563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.sdf

Formula	C₂₅H₃₂N₃O₃
MW	422.55
InChIKey	LHPMIKKBUBBPJC-FNJBSZTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	2.8998
PSA	68.79
MR	126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.14747
PM7_Total_Energy_ev	-4939.83935
PM7_Electronic_Energy_ev	-47713.3715
PM7_Dipole_Debye	15.5966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.051
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	407.58
PM7_COSMO_Volue_cubic_ang	547.97
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	11.051
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-7.3035
PM7_Electronigativity_ev	7.3035
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	7.116892895263509
OPENEYE_Name	(~{S})-6-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]hexyl-[(2-methoxyphenyl)methyl]-methyl-ammonium
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCC[NH+](C)Cc3ccccc3OC)O
Canonical_SMILES	COc1ccccc1C[N@H+](CCCCCCn1nc(ccc1=O)c1ccccc1O)C
InChI	1/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3/p+1/fC25H32N3O3/h27H/q+1
InChI_3D	1S/C25H31N3O3/c1-27(19-20-11-5-8-14-24(20)31-2)17-9-3-4-10-18-28-25(30)16-15-22(26-28)21-12-6-7-13-23(21)29/h5-8,11-16,29H,3-4,9-10,17-19H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,21,20,2,1,3,4,23,22,6,5,7,8,13,14,25,24,19,10,9,15,11,12,16,26,28,27,30,29,31/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;d13;s9s13;s14;;;s10;;s20;s20;s21;s22;s23;d15;s16s24s26;s17s19s25;d16;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s28;/rC:3.4679,-.0008,0;.8721,12.5103,0;3.4723,-1.0008,0;.0089,13.0153,0;2.6025,.5004,0;.872,11.5102,0;2.6026,-1.5048,0;-.8631,12.5153,0;1.7327,-.0036,0;0,11.0102,0;1.7284,-1.0087,0;-.872,11.5102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1,9.0102,0;-2.604,11.5153,0;0,10.0102,0;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;-1.7395,11.0128,0;3.9005,.2499,0;1.3058,12.759,0;3.9061,-1.2495,0;.0111,13.5153,0;2.6024,1.0004,0;1.3046,11.2596,0;2.6048,-2.0048,0;-1.2946,12.7679,0;0,-.5,0;-1.3001,.247,0;1,8.5102,0;1,9.5102,0;1.5,9.0102,0;-2.3527,11.9476,0;-2.8553,11.083,0;-3.0363,11.7666,0;-.5,10.0102,0;.5,10.0102,0;-.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;-.5,9.0102,0;
Duplicates	CHEMBL5190563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190563_p7.sdf