CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188184_p7 (2530138)

Formula C₂₃H₂₇N₂O₅

MW 411.48

InChIKey JKQASPFLXGQSGZ-VLUYQOSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 2.3237

PSA 90.47

MR 116.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.11328

PM7_Total_Energy_ev -5031.02364

PM7_Electronic_Energy_ev -43317.21248

PM7_Dipole_Debye 23.81323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.492

PM7_LUMO_Energy_ev -4.066

PM7_COSMO_Area_square_ang 425.66

PM7_COSMO_Volue_cubic_ang 501.97

PM7_Electron_Affinity_ev 4.066

PM7_Ionization_Energy_ev 10.492

PM7_Energy_Gap_ev 6.426

PM7_Global_Hardness_ev 3.213

PM7_Global_Softness_ev 0.3112356053532524

PM7_Chemical_Potential_ev -7.279

PM7_Electronigativity_ev 7.279

PM7_Back_Donation_Energy_ev -0.80325

PM7_Electrophilicity_ev 8.245228913787738

OPENEYE_Name [2-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)anilino]-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C)OC

Canonical_SMILES C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=O)c1ccc(c2c1C=CC(O2)(C)C)OC

InChI 1/C23H26N2O5/c1-23(2)11-10-16-15(8-9-19(29-5)22(16)30-23)21(27)17-7-6-14(28-4)12-18(17)25-20(26)13-24-3/h6-12,24H,13H2,1-5H3,(H,25,26)/p+1/fC23H27N2O5/h24-25H/q+1

InChI_3D 1S/C23H26N2O5/c1-23(2)11-10-16-15(8-9-19(29-5)22(16)30-23)21(27)17-7-6-14(28-4)12-18(17)25-20(26)13-24-3/h6-12,24H,13H2,1-5H3,(H,25,26)/p+1

AuxInfo 1/1/N:18,19,20,21,22,4,2,1,3,13,14,5,23,11,7,6,8,9,12,16,15,10,17,25,24,27,26,29,30,28/E:(1,2)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;s7s8;;s14;s17;s17;;;;s16;s9s16;s20s23;d15;d16;s10s17;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;.8671,-2.2478,0;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.1199,-7.1186,0;-3.4728,-3.7507,0;1.7335,3.0141,0;2.387,-6.1202,0;1.5195,-4.621,0;3.2535,-6.6194,0;1.7329,-2.7483,0;.6549,-6.1218,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;3.8703,-7.5518,0;4.3695,-6.6853,0;4.5532,-7.3681,0;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;2.1374,-6.5534,0;2.6366,-5.6869,0;1.9523,-4.3706,0;3.503,-6.1861,0;3.0039,-7.0526,0;

Duplicates CHEMBL5188184_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.sdf

Formula	C₂₃H₂₇N₂O₅
MW	411.48
InChIKey	JKQASPFLXGQSGZ-VLUYQOSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	2.3237
PSA	90.47
MR	116.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.11328
PM7_Total_Energy_ev	-5031.02364
PM7_Electronic_Energy_ev	-43317.21248
PM7_Dipole_Debye	23.81323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.492
PM7_LUMO_Energy_ev	-4.066
PM7_COSMO_Area_square_ang	425.66
PM7_COSMO_Volue_cubic_ang	501.97
PM7_Electron_Affinity_ev	4.066
PM7_Ionization_Energy_ev	10.492
PM7_Energy_Gap_ev	6.426
PM7_Global_Hardness_ev	3.213
PM7_Global_Softness_ev	0.3112356053532524
PM7_Chemical_Potential_ev	-7.279
PM7_Electronigativity_ev	7.279
PM7_Back_Donation_Energy_ev	-0.80325
PM7_Electrophilicity_ev	8.245228913787738
OPENEYE_Name	[2-[5-methoxy-2-(8-methoxy-2,2-dimethyl-chromene-5-carbonyl)anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C)OC
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=O)c1ccc(c2c1C=CC(O2)(C)C)OC
InChI	1/C23H26N2O5/c1-23(2)11-10-16-15(8-9-19(29-5)22(16)30-23)21(27)17-7-6-14(28-4)12-18(17)25-20(26)13-24-3/h6-12,24H,13H2,1-5H3,(H,25,26)/p+1/fC23H27N2O5/h24-25H/q+1
InChI_3D	1S/C23H26N2O5/c1-23(2)11-10-16-15(8-9-19(29-5)22(16)30-23)21(27)17-7-6-14(28-4)12-18(17)25-20(26)13-24-3/h6-12,24H,13H2,1-5H3,(H,25,26)/p+1
AuxInfo	1/1/N:18,19,20,21,22,4,2,1,3,13,14,5,23,11,7,6,8,9,12,16,15,10,17,25,24,27,26,29,30,28/E:(1,2)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;s7s8;;s14;s17;s17;;;;s16;s9s16;s20s23;d15;d16;s10s17;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s25;/rC:;-.8635,-2.2444,0;0,1.0057,0;-1.7343,-2.7465,0;-.8676,-4.2495,0;1.736,-.0012,0;.868,-.4978,0;.0008,-2.7473,0;.0032,-3.7474,0;1.7374,1.0057,0;-1.7408,-3.7516,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;.8671,-2.2478,0;1.5205,-5.621,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.1199,-7.1186,0;-3.4728,-3.7507,0;1.7335,3.0141,0;2.387,-6.1202,0;1.5195,-4.621,0;3.2535,-6.6194,0;1.7329,-2.7483,0;.6549,-6.1218,0;2.6052,1.5109,0;-2.6071,-4.2512,0;.8676,2.5138,0;-.4327,-.2506,0;-.8625,-1.7444,0;-.4338,1.2544,0;-2.1665,-2.495,0;-.8664,-4.7495,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;3.8703,-7.5518,0;4.3695,-6.6853,0;4.5532,-7.3681,0;-3.7231,-4.1836,0;-3.9057,-3.5005,0;-3.2226,-3.3179,0;1.9837,2.5812,0;1.4833,3.447,0;2.1664,3.2643,0;2.1374,-6.5534,0;2.6366,-5.6869,0;1.9523,-4.3706,0;3.503,-6.1861,0;3.0039,-7.0526,0;
Duplicates	CHEMBL5188184_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188184_p7.sdf