CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188692_p7 (2530684)

Formula C₂₄H₂₉N₂O₅

MW 425.5

InChIKey BZPOVKIJWCPCBD-AYHVALJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.275

PSA 78.3

MR 121.502

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.08603

PM7_Total_Energy_ev -5181.20621

PM7_Electronic_Energy_ev -46534.09905

PM7_Dipole_Debye 20.01758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.665

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 438.44

PM7_COSMO_Volue_cubic_ang 521.87

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 10.665

PM7_Energy_Gap_ev 6.693

PM7_Global_Hardness_ev 3.3465

PM7_Global_Softness_ev 0.29881966233378154

PM7_Chemical_Potential_ev -7.3185

PM7_Electronigativity_ev 7.3185

PM7_Back_Donation_Energy_ev -0.836625

PM7_Electrophilicity_ev 8.002456633796504

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

SMILES c1cc(cc(c1C(=O)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH+](C)C)OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH+](C)C)C(=O)c1ccc(c2c1OC(C)(C)C=C2)OC

InChI 1/C24H28N2O5/c1-24(2)12-11-17-20(30-6)10-9-18(23(17)31-24)22(28)16-8-7-15(29-5)13-19(16)25-21(27)14-26(3)4/h7-13H,14H2,1-6H3,(H,25,27)/p+1/fC24H29N2O5/h25-26H/q+1

InChI_3D 1S/C24H28N2O5/c1-24(2)12-11-17-20(30-6)10-9-18(23(17)31-24)22(28)16-8-7-15(29-5)13-19(16)25-21(27)14-26(3)4/h7-13H,14H2,1-6H3,(H,25,27)/p+1

AuxInfo 1/1/N:18,19,20,21,22,23,3,1,2,4,13,14,5,24,11,7,6,8,9,12,16,15,10,17,25,26,28,27,30,31,29/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;s7s8;;s14;s17;s17;;;;;s16;s9s16;s20s21s24;d15;d16;s10s17;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:-.863,2.5107,0;0,1.0057,0;-1.7337,3.013,0;;-.8667,4.5158,0;1.736,-.0012,0;.0014,3.0135,0;.868,1.5138,0;.004,4.0135,0;1.7374,1.0057,0;-1.74,4.0181,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;.8717,5.5126,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.1058,7.3772,0;3.4714,7.0097,0;-2.6065,5.5178,0;.0012,-1.9973,0;1.7382,6.0116,0;.8706,4.5126,0;2.6048,6.5107,0;1.7335,3.0141,0;.0062,6.0135,0;2.6052,1.5109,0;-2.6062,4.5178,0;.8675,-1.4978,0;-.8621,2.0107,0;-.4338,1.2544,0;-2.1659,2.7615,0;-.4327,-.2506,0;-.8654,5.0158,0;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;1.6725,7.1277,0;2.5391,7.6268,0;1.8563,7.8105,0;3.2219,7.443,0;3.7209,6.5764,0;3.9047,7.2592,0;-2.1065,5.518,0;-3.1065,5.5176,0;-2.6067,6.0178,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.4887,6.4449,0;1.9878,5.5783,0;1.3033,4.2621,0;2.8543,6.0774,0;

Duplicates CHEMBL5188692_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.sdf

Formula	C₂₄H₂₉N₂O₅
MW	425.5
InChIKey	BZPOVKIJWCPCBD-AYHVALJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.275
PSA	78.3
MR	121.502
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.08603
PM7_Total_Energy_ev	-5181.20621
PM7_Electronic_Energy_ev	-46534.09905
PM7_Dipole_Debye	20.01758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.665
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	438.44
PM7_COSMO_Volue_cubic_ang	521.87
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	10.665
PM7_Energy_Gap_ev	6.693
PM7_Global_Hardness_ev	3.3465
PM7_Global_Softness_ev	0.29881966233378154
PM7_Chemical_Potential_ev	-7.3185
PM7_Electronigativity_ev	7.3185
PM7_Back_Donation_Energy_ev	-0.836625
PM7_Electrophilicity_ev	8.002456633796504
OPENEYE_Name	[2-[5-methoxy-2-(5-methoxy-2,2-dimethyl-chromene-8-carbonyl)anilino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1C(=O)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH+](C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH+](C)C)C(=O)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C24H28N2O5/c1-24(2)12-11-17-20(30-6)10-9-18(23(17)31-24)22(28)16-8-7-15(29-5)13-19(16)25-21(27)14-26(3)4/h7-13H,14H2,1-6H3,(H,25,27)/p+1/fC24H29N2O5/h25-26H/q+1
InChI_3D	1S/C24H28N2O5/c1-24(2)12-11-17-20(30-6)10-9-18(23(17)31-24)22(28)16-8-7-15(29-5)13-19(16)25-21(27)14-26(3)4/h7-13H,14H2,1-6H3,(H,25,27)/p+1
AuxInfo	1/1/N:18,19,20,21,22,23,3,1,2,4,13,14,5,24,11,7,6,8,9,12,16,15,10,17,25,26,28,27,30,31,29/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;s7s8;;s14;s17;s17;;;;;s16;s9s16;s20s21s24;d15;d16;s10s17;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:-.863,2.5107,0;0,1.0057,0;-1.7337,3.013,0;;-.8667,4.5158,0;1.736,-.0012,0;.0014,3.0135,0;.868,1.5138,0;.004,4.0135,0;1.7374,1.0057,0;-1.74,4.0181,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;.8717,5.5126,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.1058,7.3772,0;3.4714,7.0097,0;-2.6065,5.5178,0;.0012,-1.9973,0;1.7382,6.0116,0;.8706,4.5126,0;2.6048,6.5107,0;1.7335,3.0141,0;.0062,6.0135,0;2.6052,1.5109,0;-2.6062,4.5178,0;.8675,-1.4978,0;-.8621,2.0107,0;-.4338,1.2544,0;-2.1659,2.7615,0;-.4327,-.2506,0;-.8654,5.0158,0;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;1.6725,7.1277,0;2.5391,7.6268,0;1.8563,7.8105,0;3.2219,7.443,0;3.7209,6.5764,0;3.9047,7.2592,0;-2.1065,5.518,0;-3.1065,5.5176,0;-2.6067,6.0178,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.4887,6.4449,0;1.9878,5.5783,0;1.3033,4.2621,0;2.8543,6.0774,0;
Duplicates	CHEMBL5188692_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p7.sdf