CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199997_p0 (2542997)

Formula C₂₅H₃₀N₂O₄

MW 422.52

InChIKey YLKAERPWMBNSBV-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.9614

PSA 68.82

MR 124.853

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.0404

PM7_Total_Energy_ev -5028.00666

PM7_Electronic_Energy_ev -48416.59841

PM7_Dipole_Debye 4.9353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 403.8

PM7_COSMO_Volue_cubic_ang 538.99

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.610068948035488

OPENEYE_Name 2-(ethylamino)-~{N}-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]phenyl]acetamide

SMILES c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)CNCC)OC

Canonical_SMILES CCNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC

InChI 1/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)

AuxInfo 1/1/N:21,15,19,20,22,23,25,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,27,26,28,30,31,29/E:(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s21;s9s17;s24s25;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;s25;s26;s27;/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;.872,6.2616,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.6073,9.2597,0;-3.2562,5.8926,0;.0012,-1.9973,0;1.7385,6.7607,0;2.6062,8.2597,0;.8709,5.2616,0;2.6051,7.2597,0;.0065,6.7626,0;2.6052,1.5109,0;-3.2558,4.8926,0;.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;2.1073,9.2603,0;3.1073,9.2592,0;2.6079,9.7597,0;-2.7562,5.8927,0;-3.7562,5.8924,0;-3.2563,6.3926,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.489,7.194,0;1.9881,6.3274,0;3.1062,8.2592,0;2.1062,8.2603,0;1.3036,5.0112,0;3.0378,7.0092,0;

Duplicates CHEMBL5199997_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.sdf

Formula	C₂₅H₃₀N₂O₄
MW	422.52
InChIKey	YLKAERPWMBNSBV-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.9614
PSA	68.82
MR	124.853
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.0404
PM7_Total_Energy_ev	-5028.00666
PM7_Electronic_Energy_ev	-48416.59841
PM7_Dipole_Debye	4.9353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	403.8
PM7_COSMO_Volue_cubic_ang	538.99
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.610068948035488
OPENEYE_Name	2-(ethylamino)-~{N}-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]phenyl]acetamide
SMILES	c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)CNCC)OC
Canonical_SMILES	CCNCC(=O)Nc1cc(OC)ccc1C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)
AuxInfo	1/1/N:21,15,19,20,22,23,25,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,27,26,28,30,31,29/E:(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s21;s9s17;s24s25;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;s25;s26;s27;/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;.872,6.2616,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;2.6073,9.2597,0;-3.2562,5.8926,0;.0012,-1.9973,0;1.7385,6.7607,0;2.6062,8.2597,0;.8709,5.2616,0;2.6051,7.2597,0;.0065,6.7626,0;2.6052,1.5109,0;-3.2558,4.8926,0;.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;2.1073,9.2603,0;3.1073,9.2592,0;2.6079,9.7597,0;-2.7562,5.8927,0;-3.7562,5.8924,0;-3.2563,6.3926,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.489,7.194,0;1.9881,6.3274,0;3.1062,8.2592,0;2.1062,8.2603,0;1.3036,5.0112,0;3.0378,7.0092,0;
Duplicates	CHEMBL5199997_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p0.sdf