CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187971_p0 (2529909)

Formula C₂₆H₂₆N₂O₅

MW 446.5

InChIKey NJCFZUDCWFOMDV-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 4.7913

PSA 92.95

MR 126.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.1154

PM7_Total_Energy_ev -5391.60763

PM7_Electronic_Energy_ev -47131.53431

PM7_Dipole_Debye 5.09183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 454.6

PM7_COSMO_Volue_cubic_ang 533.38

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 2.702265635053404

OPENEYE_Name 3-[[(4-hydroxy-3-methoxy-phenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

SMILES c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)O)CNCc4ccc(c(c4)OC)O

Canonical_SMILES COc1ccc(cc1)Cn1c2ccccc2c(c1C(=O)O)CNCc1ccc(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/h30H

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)

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:22,23,1,2,3,7,4,5,6,8,9,10,11,25,26,24,13,14,17,12,15,16,18,19,20,21,28,27,30,31,29,32,33/E:(7,8)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.9949,-3.4943,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;.3225,-4.2345,0;2.2826,-4.6573,0;1.736,-.0012,0;3.3118,3.219,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.6317,-5.191,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;3.5729,6.8252,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7858,-.3636,0;-.0407,-5.9312,0;4.7857,1.3684,0;4.242,6.0821,0;1.9209,-6.3588,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.8411,-3.0186,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;-.1662,-4.1291,0;2.7718,-4.7606,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;1.6217,-7.436,0;.8796,-6.7658,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;-.5293,-5.825,0;5.2857,1.3684,0;

Duplicates CHEMBL5187971_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.sdf

Formula	C₂₆H₂₆N₂O₅
MW	446.5
InChIKey	NJCFZUDCWFOMDV-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	4.7913
PSA	92.95
MR	126.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.1154
PM7_Total_Energy_ev	-5391.60763
PM7_Electronic_Energy_ev	-47131.53431
PM7_Dipole_Debye	5.09183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	454.6
PM7_COSMO_Volue_cubic_ang	533.38
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	2.702265635053404
OPENEYE_Name	3-[[(4-hydroxy-3-methoxy-phenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)O)CNCc4ccc(c(c4)OC)O
Canonical_SMILES	COc1ccc(cc1)Cn1c2ccccc2c(c1C(=O)O)CNCc1ccc(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/h30H
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)
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:22,23,1,2,3,7,4,5,6,8,9,10,11,25,26,24,13,14,17,12,15,16,18,19,20,21,28,27,30,31,29,32,33/E:(7,8)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.9949,-3.4943,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;.3225,-4.2345,0;2.2826,-4.6573,0;1.736,-.0012,0;3.3118,3.219,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.6317,-5.191,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;3.5729,6.8252,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7858,-.3636,0;-.0407,-5.9312,0;4.7857,1.3684,0;4.242,6.0821,0;1.9209,-6.3588,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.8411,-3.0186,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;-.1662,-4.1291,0;2.7718,-4.7606,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;1.6217,-7.436,0;.8796,-6.7658,0;.9155,-7.472,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;-.5293,-5.825,0;5.2857,1.3684,0;
Duplicates	CHEMBL5187971_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187971_p0.sdf