CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193467_p7 (2535964)

Formula C₃₁H₄₄N₅O₃

MW 534.72

InChIKey OQQPOBVRESNKBA-JHLHODMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 4.1589

PSA 91.9

MR 162.448

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.04718

PM7_Total_Energy_ev -6212.36095

PM7_Electronic_Energy_ev -60121.16311

PM7_Dipole_Debye 29.71872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -3.567

PM7_COSMO_Area_square_ang 596.67

PM7_COSMO_Volue_cubic_ang 708.85

PM7_Electron_Affinity_ev 3.567

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -6.751

PM7_Electronigativity_ev 6.751

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 7.157035332914573

OPENEYE_Name (~{R})-8-[3-(5-acetamido-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]octyl-[[2-(dimethylamino)phenyl]methyl]-ethyl-ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C)N(C)C

Canonical_SMILES CC[N@@H+](Cc1ccccc1N(C)C)CCCCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C

InChI 1/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/p+1/fC31H44N5O3/h32,35H/q+1

InChI_3D 1S/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/p+1

AuxInfo 1/1/N:19,18,20,21,30,24,23,26,25,1,2,28,27,3,4,5,13,6,14,31,29,7,22,17,9,10,8,15,11,12,16,34,32,35,36,33,38,39,37/E:(3,4)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;d4s9;s6d8;;d13;s8s13;s14;;s17;;;;s9;;s23;s23;s24;s25;s26;s27;s19;s28;d15;s16s29s32;s10s17;s11s20s21;s22s30s31;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s39;s36;/rC:9.2501,6.8823,0;9.7551,6.0191,0;8.25,6.8822,0;9.2551,5.1471,0;3.4723,-1.0008,0;2.6026,-1.5048,0;2.6025,.5004,0;1.7327,-.0036,0;7.75,6.0102,0;3.4679,-.0008,0;8.25,5.1382,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;5,8.0102,0;8.2551,3.4062,0;6.7526,4.2678,0;6,6.0102,0;1,5.0102,0;2,5.0102,0;0,5.0102,0;3,5.0102,0;0,4.0102,0;4,5.0102,0;0,3.0102,0;5,7.0102,0;5,5.0102,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;7.7526,4.2707,0;5,6.0102,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;9.4988,7.316,0;10.2551,6.0213,0;7.9994,7.3148,0;9.5077,4.7156,0;3.9061,-1.2495,0;2.6048,-2.0048,0;2.6024,1.0004,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;5.5,8.0102,0;4.5,8.0102,0;5,8.5102,0;8.6874,3.6575,0;7.8228,3.1549,0;8.5064,2.9739,0;6.754,3.7678,0;6.7511,4.7678,0;6.2526,4.2663,0;6,5.5102,0;6,6.5102,0;1,5.5102,0;1,4.5102,0;2,4.5102,0;2,5.5102,0;-.5,5.0102,0;0,5.5102,0;3,4.5102,0;3,5.5102,0;.5,4.0102,0;-.5,4.0102,0;4,4.5102,0;4,5.5102,0;.5,3.0102,0;-.5,3.0102,0;4.5,7.0102,0;5.5,7.0102,0;5.5,5.0102,0;5,4.5102,0;4.7665,.2512,0;.8639,-2.0101,0;4.5,6.0102,0;

Duplicates CHEMBL5193467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.sdf

Formula	C₃₁H₄₄N₅O₃
MW	534.72
InChIKey	OQQPOBVRESNKBA-JHLHODMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	4.1589
PSA	91.9
MR	162.448
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.04718
PM7_Total_Energy_ev	-6212.36095
PM7_Electronic_Energy_ev	-60121.16311
PM7_Dipole_Debye	29.71872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-3.567
PM7_COSMO_Area_square_ang	596.67
PM7_COSMO_Volue_cubic_ang	708.85
PM7_Electron_Affinity_ev	3.567
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-6.751
PM7_Electronigativity_ev	6.751
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	7.157035332914573
OPENEYE_Name	(~{R})-8-[3-(5-acetamido-2-hydroxy-phenyl)-6-oxo-pyridazin-1-yl]octyl-[[2-(dimethylamino)phenyl]methyl]-ethyl-ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C)N(C)C
Canonical_SMILES	CC[N@@H+](Cc1ccccc1N(C)C)CCCCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C
InChI	1/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/p+1/fC31H44N5O3/h32,35H/q+1
InChI_3D	1S/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/p+1
AuxInfo	1/1/N:19,18,20,21,30,24,23,26,25,1,2,28,27,3,4,5,13,6,14,31,29,7,22,17,9,10,8,15,11,12,16,34,32,35,36,33,38,39,37/E:(3,4)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;d4s9;s6d8;;d13;s8s13;s14;;s17;;;;s9;;s23;s23;s24;s25;s26;s27;s19;s28;d15;s16s29s32;s10s17;s11s20s21;s22s30s31;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s39;s36;/rC:9.2501,6.8823,0;9.7551,6.0191,0;8.25,6.8822,0;9.2551,5.1471,0;3.4723,-1.0008,0;2.6026,-1.5048,0;2.6025,.5004,0;1.7327,-.0036,0;7.75,6.0102,0;3.4679,-.0008,0;8.25,5.1382,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;5,8.0102,0;8.2551,3.4062,0;6.7526,4.2678,0;6,6.0102,0;1,5.0102,0;2,5.0102,0;0,5.0102,0;3,5.0102,0;0,4.0102,0;4,5.0102,0;0,3.0102,0;5,7.0102,0;5,5.0102,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;7.7526,4.2707,0;5,6.0102,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;9.4988,7.316,0;10.2551,6.0213,0;7.9994,7.3148,0;9.5077,4.7156,0;3.9061,-1.2495,0;2.6048,-2.0048,0;2.6024,1.0004,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;5.5,8.0102,0;4.5,8.0102,0;5,8.5102,0;8.6874,3.6575,0;7.8228,3.1549,0;8.5064,2.9739,0;6.754,3.7678,0;6.7511,4.7678,0;6.2526,4.2663,0;6,5.5102,0;6,6.5102,0;1,5.5102,0;1,4.5102,0;2,4.5102,0;2,5.5102,0;-.5,5.0102,0;0,5.5102,0;3,4.5102,0;3,5.5102,0;.5,4.0102,0;-.5,4.0102,0;4,4.5102,0;4,5.5102,0;.5,3.0102,0;-.5,3.0102,0;4.5,7.0102,0;5.5,7.0102,0;5.5,5.0102,0;5,4.5102,0;4.7665,.2512,0;.8639,-2.0101,0;4.5,6.0102,0;
Duplicates	CHEMBL5193467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p7.sdf