CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187707 (2529638)

Formula C₂₆H₂₆N₂O₅

MW 446.5

InChIKey LPGQLDOAIUPWFW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

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 4.15

logP 5.5136

PSA 93.56

MR 128.536

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.81094

PM7_Total_Energy_ev -5392.20009

PM7_Electronic_Energy_ev -50540.22422

PM7_Dipole_Debye 4.84401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 415.54

PM7_COSMO_Volue_cubic_ang 550.22

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 2.916432521215439

OPENEYE_Name [8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]carbamate

SMILES c1cc(c(c2c1ccc(=O)o2)CC=C(C)C)OC(=O)NCCc3c[nH]c4c3cc(cc4)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)Oc1ccc3c(c1CC=C(C)C)oc(=O)cc3)c[nH]2

InChI 1/C26H26N2O5/c1-16(2)4-8-20-23(10-5-17-6-11-24(29)33-25(17)20)32-26(30)27-13-12-18-15-28-22-9-7-19(31-3)14-21(18)22/h4-7,9-11,14-15,28H,8,12-13H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H26N2O5/c1-16(2)4-8-20-23(10-5-17-6-11-24(29)33-25(17)20)32-26(30)27-13-12-18-15-28-22-9-7-19(31-3)14-21(18)22/h4-7,9-11,14-15,28H,8,12-13H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:21,22,23,18,1,15,4,24,2,3,16,25,26,5,6,19,8,9,13,10,7,11,14,17,12,20,28,27,29,30,33,32,31/E:(1,2)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;d6s7;;s2d7;d8s10;s4d5;s3d10;s8;d15;s16;;d18;;s19;s19;;s10s18;s9;s25;s6s11;s20s26;d17;d20;s12s17;s14s20;s13s23;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:.9386,-6.1344,0;.868,1.5138,0;1.6083,-5.3909,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.241,-7.0876,0;2.6938,-.3125,0;2.905,-6.5586,0;1.736,1.0058,0;2.2249,-7.3013,0;;2.5913,-5.603,0;.5675,-7.8289,0;.8717,-8.7881,0;1.8558,-9.0017,0;4.8601,-6.9797,0;5.1666,-7.9316,0;2.9515,-3.9088,0;4.4955,-8.673,0;6.1442,-8.1422,0;-.8639,-1.5013,0;3.8826,-6.7692,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1596,-9.9544,0;1.9734,-3.7009,0;2.5358,-8.2562,0;3.2605,-4.8599,0;-.8653,-.5013,0;.4499,-6.0287,0;.868,2.0138,0;1.4545,-4.9151,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;.0791,-7.7221,0;.535,-9.1577,0;5.1957,-6.6091,0;4.1248,-8.3374,0;4.8661,-9.0085,0;4.1599,-9.0436,0;6.0389,-8.631,0;6.2494,-7.6534,0;6.633,-8.2474,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.9878,-6.2804,0;3.7773,-7.258,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates CHEMBL5187707

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.sdf

Formula	C₂₆H₂₆N₂O₅
MW	446.5
InChIKey	LPGQLDOAIUPWFW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
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	4.15
logP	5.5136
PSA	93.56
MR	128.536
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.81094
PM7_Total_Energy_ev	-5392.20009
PM7_Electronic_Energy_ev	-50540.22422
PM7_Dipole_Debye	4.84401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	415.54
PM7_COSMO_Volue_cubic_ang	550.22
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	2.916432521215439
OPENEYE_Name	[8-(3-methylbut-2-enyl)-2-oxo-chromen-7-yl] ~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]carbamate
SMILES	c1cc(c(c2c1ccc(=O)o2)CC=C(C)C)OC(=O)NCCc3c[nH]c4c3cc(cc4)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)Oc1ccc3c(c1CC=C(C)C)oc(=O)cc3)c[nH]2
InChI	1/C26H26N2O5/c1-16(2)4-8-20-23(10-5-17-6-11-24(29)33-25(17)20)32-26(30)27-13-12-18-15-28-22-9-7-19(31-3)14-21(18)22/h4-7,9-11,14-15,28H,8,12-13H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H26N2O5/c1-16(2)4-8-20-23(10-5-17-6-11-24(29)33-25(17)20)32-26(30)27-13-12-18-15-28-22-9-7-19(31-3)14-21(18)22/h4-7,9-11,14-15,28H,8,12-13H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:21,22,23,18,1,15,4,24,2,3,16,25,26,5,6,19,8,9,13,10,7,11,14,17,12,20,28,27,29,30,33,32,31/E:(1,2)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1;d6s7;;s2d7;d8s10;s4d5;s3d10;s8;d15;s16;;d18;;s19;s19;;s10s18;s9;s25;s6s11;s20s26;d17;d20;s12s17;s14s20;s13s23;s1;s2;s3;s4;s5;s6;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:.9386,-6.1344,0;.868,1.5138,0;1.6083,-5.3909,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.241,-7.0876,0;2.6938,-.3125,0;2.905,-6.5586,0;1.736,1.0058,0;2.2249,-7.3013,0;;2.5913,-5.603,0;.5675,-7.8289,0;.8717,-8.7881,0;1.8558,-9.0017,0;4.8601,-6.9797,0;5.1666,-7.9316,0;2.9515,-3.9088,0;4.4955,-8.673,0;6.1442,-8.1422,0;-.8639,-1.5013,0;3.8826,-6.7692,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;2.1596,-9.9544,0;1.9734,-3.7009,0;2.5358,-8.2562,0;3.2605,-4.8599,0;-.8653,-.5013,0;.4499,-6.0287,0;.868,2.0138,0;1.4545,-4.9151,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;.0791,-7.7221,0;.535,-9.1577,0;5.1957,-6.6091,0;4.1248,-8.3374,0;4.8661,-9.0085,0;4.1599,-9.0436,0;6.0389,-8.631,0;6.2494,-7.6534,0;6.633,-8.2474,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.9878,-6.2804,0;3.7773,-7.258,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	CHEMBL5187707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187707.sdf