CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196818_p7 (2539651)

Formula C₂₄H₂₉N₂O₄

MW 409.5

InChIKey YTDSYGWXUXWYHX-RHOCWDHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.1542

PSA 73.4

MR 121.304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.23663

PM7_Total_Energy_ev -4885.321

PM7_Electronic_Energy_ev -45876.16375

PM7_Dipole_Debye 10.54692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 396.21

PM7_COSMO_Volue_cubic_ang 511.39

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -7.529

PM7_Electronigativity_ev 7.529

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 7.7566832238642585

OPENEYE_Name [2-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]anilino]-2-oxo-ethyl]-methyl-ammonium

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

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

InChI 1/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1/fC24H29N2O4/h25-26H/q+1

InChI_3D 1S/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1

AuxInfo 1/1/N:15,19,20,21,22,23,4,2,1,3,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s9s17;s21s24;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;/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;1.7329,-2.7483,0;.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;.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;1.7326,-3.2483,0;2.166,-2.4985,0;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 CHEMBL5196818_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.sdf

Formula	C₂₄H₂₉N₂O₄
MW	409.5
InChIKey	YTDSYGWXUXWYHX-RHOCWDHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.1542
PSA	73.4
MR	121.304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.23663
PM7_Total_Energy_ev	-4885.321
PM7_Electronic_Energy_ev	-45876.16375
PM7_Dipole_Debye	10.54692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	396.21
PM7_COSMO_Volue_cubic_ang	511.39
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-7.529
PM7_Electronigativity_ev	7.529
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	7.7566832238642585
OPENEYE_Name	[2-[5-methoxy-2-[1-(8-methoxy-2,2-dimethyl-chromen-5-yl)vinyl]anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=C)c3ccc(cc3NC(=O)C[NH2+]C)OC)C=CC(O2)(C)C)OC
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1C=CC(O2)(C)C)OC
InChI	1/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1/fC24H29N2O4/h25-26H/q+1
InChI_3D	1S/C24H28N2O4/c1-15(18-8-7-16(28-5)13-20(18)26-22(27)14-25-4)17-9-10-21(29-6)23-19(17)11-12-24(2,3)30-23/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1
AuxInfo	1/1/N:15,19,20,21,22,23,4,2,1,3,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;s2;s5d8;s6;s4d5;s3d10;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s9s17;s21s24;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;/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;1.7329,-2.7483,0;.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;.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;1.7326,-3.2483,0;2.166,-2.4985,0;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	CHEMBL5196818_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196818_p7.sdf