CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196316_p7 (2539084)

Formula C₂₄H₂₉N₂O₄

MW 409.5

InChIKey MILRJDMMUHOZCV-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 4.15

logP 3.1542

PSA 73.4

MR 121.304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.77564

PM7_Total_Energy_ev -4885.3011

PM7_Electronic_Energy_ev -46671.31132

PM7_Dipole_Debye 12.62581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.051

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 388.48

PM7_COSMO_Volue_cubic_ang 518.21

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 11.051

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -7.5225

PM7_Electronigativity_ev 7.5225

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 8.01870571772708

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

SMILES c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH2+]C)OC

Canonical_SMILES C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC

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

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

AuxInfo 1/1/N:15,19,20,21,22,23,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;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:-1.5126,2.8854,0;0,1.0057,0;-2.3833,3.3877,0;;-1.5164,4.8906,0;1.736,-.0012,0;-.6482,3.3883,0;.868,1.5138,0;-.6457,4.3883,0;1.7374,1.0057,0;-2.3896,4.3929,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.222,5.8873,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-2.3744,7.3902,0;-3.9058,6.2673,0;.0012,-1.9973,0;-.6435,6.3883,0;.2209,4.8873,0;-1.5089,6.8892,0;1.0886,6.3864,0;2.6052,1.5109,0;-3.9055,5.2673,0;.8675,-1.4978,0;-1.5117,2.3854,0;-.4338,1.2544,0;-2.8155,3.1363,0;-.4327,-.2506,0;-1.5151,5.3906,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;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;-2.6249,6.9575,0;-2.1239,7.8229,0;-2.8071,7.6407,0;-3.4058,6.2675,0;-4.4058,6.2671,0;-3.906,6.7673,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-.393,6.821,0;-.8939,5.9556,0;.6537,4.6369,0;-1.7594,6.4565,0;-1.2585,7.322,0;

Duplicates CHEMBL5196316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.sdf

Formula	C₂₄H₂₉N₂O₄
MW	409.5
InChIKey	MILRJDMMUHOZCV-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	4.15
logP	3.1542
PSA	73.4
MR	121.304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.77564
PM7_Total_Energy_ev	-4885.3011
PM7_Electronic_Energy_ev	-46671.31132
PM7_Dipole_Debye	12.62581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.051
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	388.48
PM7_COSMO_Volue_cubic_ang	518.21
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	11.051
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-7.5225
PM7_Electronigativity_ev	7.5225
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	8.01870571772708
OPENEYE_Name	[2-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]anilino]-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH2+]C)OC
Canonical_SMILES	C[NH2+]CC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C24H28N2O4/c1-15(17-8-7-16(28-5)13-20(17)26-22(27)14-25-4)18-9-10-21(29-6)19-11-12-24(2,3)30-23(18)19/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1/fC24H29N2O4/h25-26H/q+1
InChI_3D	1S/C24H28N2O4/c1-15(17-8-7-16(28-5)13-20(17)26-22(27)14-25-4)18-9-10-21(29-6)19-11-12-24(2,3)30-23(18)19/h7-13,25H,1,14H2,2-6H3,(H,26,27)/p+1
AuxInfo	1/1/N:15,19,20,21,22,23,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,26,25,27,29,30,28/E:(2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;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:-1.5126,2.8854,0;0,1.0057,0;-2.3833,3.3877,0;;-1.5164,4.8906,0;1.736,-.0012,0;-.6482,3.3883,0;.868,1.5138,0;-.6457,4.3883,0;1.7374,1.0057,0;-2.3896,4.3929,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.222,5.8873,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;-2.3744,7.3902,0;-3.9058,6.2673,0;.0012,-1.9973,0;-.6435,6.3883,0;.2209,4.8873,0;-1.5089,6.8892,0;1.0886,6.3864,0;2.6052,1.5109,0;-3.9055,5.2673,0;.8675,-1.4978,0;-1.5117,2.3854,0;-.4338,1.2544,0;-2.8155,3.1363,0;-.4327,-.2506,0;-1.5151,5.3906,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;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;-2.6249,6.9575,0;-2.1239,7.8229,0;-2.8071,7.6407,0;-3.4058,6.2675,0;-4.4058,6.2671,0;-3.906,6.7673,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-.393,6.821,0;-.8939,5.9556,0;.6537,4.6369,0;-1.7594,6.4565,0;-1.2585,7.322,0;
Duplicates	CHEMBL5196316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196316_p7.sdf