CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187971_p7 (2529910)

Formula C₂₆H₂₆N₂O₅

MW 446.5

InChIKey NJCFZUDCWFOMDV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.3742

PSA 97.53

MR 127.973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.41161

PM7_Total_Energy_ev -5391.06061

PM7_Electronic_Energy_ev -47263.51555

PM7_Dipole_Debye 8.19599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 452.08

PM7_COSMO_Volue_cubic_ang 527.13

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.6087761421319797

OPENEYE_Name 3-[[(4-hydroxy-3-methoxy-phenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate

SMILES c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)[O-])C[NH2+]Cc4ccc(c(c4)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1c2ccccc2c(c1C(=O)O)C[NH2+]Cc1ccc(c(c1)OC)O

InChI 1/C26H26N2O5/c1-32-19-10-7-17(8-11-19)16-28-22-6-4-3-5-20(22)21(25(28)26(30)31)15-27-14-18-9-12-23(29)24(13-18)33-2/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/f/h27H

InChI_3D 1S/C26H26N2O5/c1-32-19-10-7-17(8-11-19)16-28-22-6-4-3-5-20(22)21(25(28)26(30)31)15-27-14-18-9-12-23(29)24(13-18)33-2/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/p+1

AuxInfo 1/1/N:22,23,1,2,3,7,4,5,6,8,9,10,11,25,26,24,13,14,17,12,15,16,18,19,20,21,28,27,30,29,31,32,33/E:(7,8)(10,11)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;d3;s4d5;s6d11;s12;d7s12;s8d9;s10;s11d18;d15;s20;;;s13;s14;s15;s16s20s24;s25s26;d21;s18;s21;s17s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;s28;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;3.2616,-4.8609,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.5664,-5.8133,0;4.9126,-4.3273,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5493,-6.0238,0;5.2274,-5.2818,0;3.2858,.5023,0;4.2858,.5024,0;3.5729,6.8252,0;6.5128,-6.4427,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7858,-.3636,0;4.8541,-6.9762,0;4.7857,1.3684,0;4.242,6.0821,0;6.2052,-5.4912,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7727,-4.7562,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.2307,-6.1839,0;5.2466,-3.9552,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;6.0371,-6.5965,0;6.9886,-6.2889,0;6.6666,-6.9185,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;4.5179,-7.3463,0;3.7873,-2.0602,0;

Duplicates CHEMBL5187971_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.sdf

Formula	C₂₆H₂₆N₂O₅
MW	446.5
InChIKey	NJCFZUDCWFOMDV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.3742
PSA	97.53
MR	127.973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.41161
PM7_Total_Energy_ev	-5391.06061
PM7_Electronic_Energy_ev	-47263.51555
PM7_Dipole_Debye	8.19599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	452.08
PM7_COSMO_Volue_cubic_ang	527.13
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.6087761421319797
OPENEYE_Name	3-[[(4-hydroxy-3-methoxy-phenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylate
SMILES	c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)[O-])C[NH2+]Cc4ccc(c(c4)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1c2ccccc2c(c1C(=O)O)C[NH2+]Cc1ccc(c(c1)OC)O
InChI	1/C26H26N2O5/c1-32-19-10-7-17(8-11-19)16-28-22-6-4-3-5-20(22)21(25(28)26(30)31)15-27-14-18-9-12-23(29)24(13-18)33-2/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/f/h27H
InChI_3D	1S/C26H26N2O5/c1-32-19-10-7-17(8-11-19)16-28-22-6-4-3-5-20(22)21(25(28)26(30)31)15-27-14-18-9-12-23(29)24(13-18)33-2/h3-13,27,29H,14-16H2,1-2H3,(H,30,31)/p+1
AuxInfo	1/1/N:22,23,1,2,3,7,4,5,6,8,9,10,11,25,26,24,13,14,17,12,15,16,18,19,20,21,28,27,30,29,31,32,33/E:(7,8)(10,11)(30,31)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;d3;s4d5;s6d11;s12;d7s12;s8d9;s10;s11d18;d15;s20;;;s13;s14;s15;s16s20s24;s25s26;d21;s18;s21;s17s22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s30;s28;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;3.2616,-4.8609,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.5664,-5.8133,0;4.9126,-4.3273,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5493,-6.0238,0;5.2274,-5.2818,0;3.2858,.5023,0;4.2858,.5024,0;3.5729,6.8252,0;6.5128,-6.4427,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7858,-.3636,0;4.8541,-6.9762,0;4.7857,1.3684,0;4.242,6.0821,0;6.2052,-5.4912,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7727,-4.7562,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.2307,-6.1839,0;5.2466,-3.9552,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;6.0371,-6.5965,0;6.9886,-6.2889,0;6.6666,-6.9185,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;4.5179,-7.3463,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5187971_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p7.sdf