CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193474_p7 (2535973)

Formula C₂₇H₂₈N₂O₅

MW 460.53

InChIKey UGOYZVSHJJJZKB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

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 2.5

logP 3.6826

PSA 97.53

MR 132.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.87328

PM7_Total_Energy_ev -5541.19654

PM7_Electronic_Energy_ev -49707.36608

PM7_Dipole_Debye 8.55929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 470.29

PM7_COSMO_Volue_cubic_ang 549.92

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.5683862644415916

OPENEYE_Name 3-[[(4-hydroxy-3-methoxy-phenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylate

SMILES c1cc(cc2c1c(c(n2Cc3ccc(cc3)OC)C(=O)[O-])C[NH2+]Cc4ccc(c(c4)OC)O)C

Canonical_SMILES COc1ccc(cc1)Cn1c2cc(C)ccc2c(c1C(=O)O)C[NH2+]Cc1ccc(c(c1)OC)O

InChI 1/C27H28N2O5/c1-17-4-10-21-22(15-28-14-19-7-11-24(30)25(13-19)34-3)26(27(31)32)29(23(21)12-17)16-18-5-8-20(33-2)9-6-18/h4-13,28,30H,14-16H2,1-3H3,(H,31,32)/f/h28H

InChI_3D 1S/C27H28N2O5/c1-17-4-10-21-22(15-28-14-19-7-11-24(30)25(13-19)34-3)26(27(31)32)29(23(21)12-17)16-18-5-8-20(33-2)9-6-18/h4-13,28,30H,14-16H2,1-3H3,(H,31,32)/p+1

AuxInfo 1/1/N:22,23,24,2,3,4,5,6,7,1,8,9,10,26,27,25,13,12,14,17,11,15,16,18,19,20,21,29,28,31,30,32,33,34/E:(5,6)(8,9)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1;s3d4;s2d9;s5d10;s11;s9d11;s6d7;s8;s10d18;d15;s20;s13;;;s12;s14;s15;s16s20s25;s26s27;d21;s18;s21;s17s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s31;s29;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;4.9075,-4.3262,0;2.9511,4.9162,0;4.6012,4.3801,0;5.2207,-5.2759,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5491,-6.0239,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;3.2067,-7.5168,0;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;4.7859,-.3636,0;4.8623,-6.9736,0;4.7857,1.3684,0;4.242,6.0821,0;2.8963,-6.5662,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;5.2416,-3.9541,0;2.6154,5.2868,0;5.0906,4.4826,0;5.71,-5.3785,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;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;5.3518,-7.0754,0;3.7873,-2.0602,0;

Duplicates CHEMBL5193474_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.sdf

Formula	C₂₇H₂₈N₂O₅
MW	460.53
InChIKey	UGOYZVSHJJJZKB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
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	2.5
logP	3.6826
PSA	97.53
MR	132.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.87328
PM7_Total_Energy_ev	-5541.19654
PM7_Electronic_Energy_ev	-49707.36608
PM7_Dipole_Debye	8.55929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	470.29
PM7_COSMO_Volue_cubic_ang	549.92
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.5683862644415916
OPENEYE_Name	3-[[(4-hydroxy-3-methoxy-phenyl)methylammonio]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylate
SMILES	c1cc(cc2c1c(c(n2Cc3ccc(cc3)OC)C(=O)[O-])C[NH2+]Cc4ccc(c(c4)OC)O)C
Canonical_SMILES	COc1ccc(cc1)Cn1c2cc(C)ccc2c(c1C(=O)O)C[NH2+]Cc1ccc(c(c1)OC)O
InChI	1/C27H28N2O5/c1-17-4-10-21-22(15-28-14-19-7-11-24(30)25(13-19)34-3)26(27(31)32)29(23(21)12-17)16-18-5-8-20(33-2)9-6-18/h4-13,28,30H,14-16H2,1-3H3,(H,31,32)/f/h28H
InChI_3D	1S/C27H28N2O5/c1-17-4-10-21-22(15-28-14-19-7-11-24(30)25(13-19)34-3)26(27(31)32)29(23(21)12-17)16-18-5-8-20(33-2)9-6-18/h4-13,28,30H,14-16H2,1-3H3,(H,31,32)/p+1
AuxInfo	1/1/N:22,23,24,2,3,4,5,6,7,1,8,9,10,26,27,25,13,12,14,17,11,15,16,18,19,20,21,29,28,31,30,32,33,34/E:(5,6)(8,9)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1;s3d4;s2d9;s5d10;s11;s9d11;s6d7;s8;s10d18;d15;s20;s13;;;s12;s14;s15;s16s20s25;s26s27;d21;s18;s21;s17s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s31;s29;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;4.9075,-4.3262,0;2.9511,4.9162,0;4.6012,4.3801,0;5.2207,-5.2759,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5491,-6.0239,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;3.2067,-7.5168,0;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;4.7859,-.3636,0;4.8623,-6.9736,0;4.7857,1.3684,0;4.242,6.0821,0;2.8963,-6.5662,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;5.2416,-3.9541,0;2.6154,5.2868,0;5.0906,4.4826,0;5.71,-5.3785,0;.868,2.0138,0;2.7692,-4.76,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;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;5.3518,-7.0754,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5193474_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p7.sdf