CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194257_p7 (2536855)

Formula C₂₂H₂₅N₂O₄

MW 381.45

InChIKey DPBUKHCMLCKJHR-ILEIQVDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 2.3151

PSA 81.24

MR 110.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.38129

PM7_Total_Energy_ev -4586.39942

PM7_Electronic_Energy_ev -37093.83481

PM7_Dipole_Debye 22.66372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.682

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 412.29

PM7_COSMO_Volue_cubic_ang 461.28

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 10.682

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -7.3695

PM7_Electronigativity_ev 7.3695

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 8.197664943396227

OPENEYE_Name [2-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-anilino]-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C

Canonical_SMILES C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/p+1/fC22H25N2O4/h23-24H/q+1

InChI_3D 1S/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/p+1

AuxInfo 1/1/N:18,19,20,21,1,4,2,3,13,14,5,6,22,7,8,12,9,10,11,16,15,17,24,23,26,25,28,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;s16;s10s16;s20s22;d15;d16;s11s17;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s24;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0979,-5.3847,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-4.1008,-4.3847,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.5979,-5.3862,0;-3.5979,-5.3833,0;-4.0964,-5.8847,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-4.6037,-3.3862,0;-3.6037,-3.3833,0;-2.8083,-2.131,0;-3.6008,-4.3833,0;-4.6008,-4.3862,0;

Duplicates CHEMBL5194257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.sdf

Formula	C₂₂H₂₅N₂O₄
MW	381.45
InChIKey	DPBUKHCMLCKJHR-ILEIQVDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	2.3151
PSA	81.24
MR	110.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.38129
PM7_Total_Energy_ev	-4586.39942
PM7_Electronic_Energy_ev	-37093.83481
PM7_Dipole_Debye	22.66372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.682
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	412.29
PM7_COSMO_Volue_cubic_ang	461.28
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	10.682
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-7.3695
PM7_Electronigativity_ev	7.3695
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	8.197664943396227
OPENEYE_Name	[2-[2-(2,2-dimethylchromene-6-carbonyl)-5-methoxy-anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc2c(cc1C(=O)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/p+1/fC22H25N2O4/h23-24H/q+1
InChI_3D	1S/C22H24N2O4/c1-22(2)10-9-14-11-15(5-8-19(14)28-22)21(26)17-7-6-16(27-4)12-18(17)24-20(25)13-23-3/h5-12,23H,13H2,1-4H3,(H,24,25)/p+1
AuxInfo	1/1/N:18,19,20,21,1,4,2,3,13,14,5,6,22,7,8,12,9,10,11,16,15,17,24,23,26,25,28,27/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s6d9;s3d7;s4d6;s7;d13;s8s9;;s14;s17;s17;;;s16;s10s16;s20s22;d15;d16;s11s17;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s24;/rC:0,1.0057,0;-2.3796,.6216,0;.868,1.5138,0;-3.2508,1.1229,0;.868,-.4978,0;-4.1161,-.3809,0;1.736,-.0012,0;;-2.381,-.3784,0;-3.2449,-.8822,0;1.7374,1.0057,0;-4.1235,.6242,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.5143,-.8772,0;-4.1066,-2.3847,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0979,-5.3847,0;-4.9917,2.123,0;-4.1037,-3.3847,0;-3.242,-1.8822,0;-4.1008,-4.3847,0;-1.5128,-1.8772,0;-4.974,-1.8872,0;2.6052,1.5109,0;-4.9903,1.123,0;-.4338,1.2544,0;-1.9466,.8716,0;.8678,2.0138,0;-3.2501,1.6229,0;.8677,-.9978,0;-4.5481,-.6328,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.5979,-5.3862,0;-3.5979,-5.3833,0;-4.0964,-5.8847,0;-4.4917,2.1237,0;-5.4917,2.1223,0;-4.9925,2.623,0;-4.6037,-3.3862,0;-3.6037,-3.3833,0;-2.8083,-2.131,0;-3.6008,-4.3833,0;-4.6008,-4.3862,0;
Duplicates	CHEMBL5194257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194257_p7.sdf