CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188692_p0 (2530683)

Formula C₂₄H₂₈N₂O₅

MW 424.5

InChIKey BZPOVKIJWCPCBD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.6921

PSA 77.1

MR 120.244

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.17808

PM7_Total_Energy_ev -5173.93246

PM7_Electronic_Energy_ev -46958.39326

PM7_Dipole_Debye 5.0566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 421.2

PM7_COSMO_Volue_cubic_ang 527.64

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.6093359441151565

OPENEYE_Name 2-(dimethylamino)-~{N}-[5-methoxy-2-(5-methoxy-2,2-dimethyl-chromene-8-carbonyl)phenyl]acetamide

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

Canonical_SMILES COc1ccc(c(c1)NC(=O)CN(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)/f/h25H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8632,3.2607,0;0,1.0057,0;-1.7339,3.763,0;;-.867,5.2658,0;1.736,-.0012,0;.0012,3.7635,0;.868,1.5138,0;.0037,4.7635,0;1.7374,1.0057,0;-1.7402,4.7681,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;1.7358,4.7616,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.3344,5.2588,0;3.47,6.7597,0;-2.6068,6.2678,0;.0012,-1.9973,0;2.6024,5.2607,0;.8703,5.2626,0;3.4689,5.7597,0;1.7332,3.7641,0;1.7347,3.7616,0;2.6052,1.5109,0;-2.6064,5.2678,0;.8675,-1.4978,0;-.8623,2.7607,0;-.4338,1.2544,0;-2.1661,3.5115,0;-.4327,-.2506,0;-.8657,5.7658,0;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;4.0839,4.826,0;4.5849,5.6915,0;4.7671,5.0083,0;3.97,6.7592,0;2.97,6.7603,0;3.4706,7.2597,0;-2.1068,6.268,0;-3.1068,6.2676,0;-2.607,6.7678,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.8519,4.8274,0;2.3528,5.694,0;.8709,5.7626,0;

Duplicates CHEMBL5188692_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.sdf

Formula	C₂₄H₂₈N₂O₅
MW	424.5
InChIKey	BZPOVKIJWCPCBD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.6921
PSA	77.1
MR	120.244
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.17808
PM7_Total_Energy_ev	-5173.93246
PM7_Electronic_Energy_ev	-46958.39326
PM7_Dipole_Debye	5.0566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	421.2
PM7_COSMO_Volue_cubic_ang	527.64
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.6093359441151565
OPENEYE_Name	2-(dimethylamino)-~{N}-[5-methoxy-2-(5-methoxy-2,2-dimethyl-chromene-8-carbonyl)phenyl]acetamide
SMILES	c1cc(cc(c1C(=O)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)CN(C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)CN(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)/f/h25H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8632,3.2607,0;0,1.0057,0;-1.7339,3.763,0;;-.867,5.2658,0;1.736,-.0012,0;.0012,3.7635,0;.868,1.5138,0;.0037,4.7635,0;1.7374,1.0057,0;-1.7402,4.7681,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;.8674,3.2638,0;1.7358,4.7616,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.3344,5.2588,0;3.47,6.7597,0;-2.6068,6.2678,0;.0012,-1.9973,0;2.6024,5.2607,0;.8703,5.2626,0;3.4689,5.7597,0;1.7332,3.7641,0;1.7347,3.7616,0;2.6052,1.5109,0;-2.6064,5.2678,0;.8675,-1.4978,0;-.8623,2.7607,0;-.4338,1.2544,0;-2.1661,3.5115,0;-.4327,-.2506,0;-.8657,5.7658,0;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;4.0839,4.826,0;4.5849,5.6915,0;4.7671,5.0083,0;3.97,6.7592,0;2.97,6.7603,0;3.4706,7.2597,0;-2.1068,6.268,0;-3.1068,6.2676,0;-2.607,6.7678,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;2.8519,4.8274,0;2.3528,5.694,0;.8709,5.7626,0;
Duplicates	CHEMBL5188692_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188692_p0.sdf