CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193474_p0 (2535972)

Formula C₂₇H₂₈N₂O₅

MW 460.53

InChIKey UGOYZVSHJJJZKB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

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 1.79

logP 5.0997

PSA 92.95

MR 131.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.89014

PM7_Total_Energy_ev -5541.75922

PM7_Electronic_Energy_ev -49572.37608

PM7_Dipole_Debye 5.54013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 473.48

PM7_COSMO_Volue_cubic_ang 555.38

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.6254989764585464

OPENEYE_Name 3-[[(4-hydroxy-3-methoxy-phenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylic acid

SMILES c1cc(cc2c1c(c(n2Cc3ccc(cc3)OC)C(=O)O)CNCc4ccc(c(c4)OC)O)C

Canonical_SMILES COc1ccc(cc1)Cn1c2cc(C)ccc2c(c1C(=O)O)CNCc1ccc(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/h31H

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)

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:22,23,24,2,3,4,5,6,7,1,8,9,10,26,27,25,13,12,14,17,11,15,16,18,19,20,21,29,28,31,32,30,33,34/E:(5,6)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.281,-4.6524,0;2.9511,4.9162,0;4.6012,4.3801,0;1.6151,-5.3985,0;.868,1.5138,0;.9899,-3.4933,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.6315,-5.1908,0;.314,-4.2372,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;-1.3326,-4.7747,0;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;4.7859,-.3636,0;-.0344,-5.9369,0;4.7857,1.3684,0;4.242,6.0821,0;-.6645,-4.0307,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7702,-4.7557,0;2.6154,5.2868,0;5.0906,4.4826,0;1.7709,-5.8735,0;.868,2.0138,0;.8361,-3.0175,0;-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;-.9605,-5.1088,0;-1.7046,-4.4407,0;-1.6666,-5.1468,0;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;.1222,-6.4117,0;5.2857,1.3684,0;

Duplicates CHEMBL5193474_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.sdf

Formula	C₂₇H₂₈N₂O₅
MW	460.53
InChIKey	UGOYZVSHJJJZKB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
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	1.79
logP	5.0997
PSA	92.95
MR	131.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.89014
PM7_Total_Energy_ev	-5541.75922
PM7_Electronic_Energy_ev	-49572.37608
PM7_Dipole_Debye	5.54013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	473.48
PM7_COSMO_Volue_cubic_ang	555.38
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.6254989764585464
OPENEYE_Name	3-[[(4-hydroxy-3-methoxy-phenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-indole-2-carboxylic acid
SMILES	c1cc(cc2c1c(c(n2Cc3ccc(cc3)OC)C(=O)O)CNCc4ccc(c(c4)OC)O)C
Canonical_SMILES	COc1ccc(cc1)Cn1c2cc(C)ccc2c(c1C(=O)O)CNCc1ccc(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/h31H
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)
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:22,23,24,2,3,4,5,6,7,1,8,9,10,26,27,25,13,12,14,17,11,15,16,18,19,20,21,29,28,31,32,30,33,34/E:(5,6)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.281,-4.6524,0;2.9511,4.9162,0;4.6012,4.3801,0;1.6151,-5.3985,0;.868,1.5138,0;.9899,-3.4933,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.6315,-5.1908,0;.314,-4.2372,0;3.2858,.5023,0;4.2858,.5024,0;-.8675,1.5032,0;3.5729,6.8252,0;-1.3326,-4.7747,0;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;4.7859,-.3636,0;-.0344,-5.9369,0;4.7857,1.3684,0;4.242,6.0821,0;-.6645,-4.0307,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7702,-4.7557,0;2.6154,5.2868,0;5.0906,4.4826,0;1.7709,-5.8735,0;.868,2.0138,0;.8361,-3.0175,0;-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;-.9605,-5.1088,0;-1.7046,-4.4407,0;-1.6666,-5.1468,0;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;.1222,-6.4117,0;5.2857,1.3684,0;
Duplicates	CHEMBL5193474_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193474_p0.sdf