CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187803_p7 (2529739)

Formula C₂₇H₂₈N₂O₃

MW 428.53

InChIKey YSPDLWYKTCAXSB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.2768

PSA 68.07

MR 129.39

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.66723

PM7_Total_Energy_ev -4951.24212

PM7_Electronic_Energy_ev -44701.72721

PM7_Dipole_Debye 6.42452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 450.98

PM7_COSMO_Volue_cubic_ang 526.91

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.5698341169650907

OPENEYE_Name 3-[[(3-methoxyphenyl)methylammonio]methyl]-6-methyl-1-(p-tolylmethyl)indole-2-carboxylate

SMILES c1cc(cc(c1)OC)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)C)C

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)C)C

InChI 1/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/f/h28H

InChI_3D 1S/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/p+1

AuxInfo 1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,30,31,32/E:(7,8)(10,11)(30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s7d8;s4d10;s3d11;s12;s10d12;d9s11;d17;s20;s13;s15;;s14;s16;s17;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;4.242,6.0821,0;-.8675,1.5032,0;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;4.7857,1.3684,0;2.8963,-6.5662,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;4.7057,-6.4987,0;.868,2.0138,0;2.7692,-4.76,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;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;3.7873,-2.0602,0;

Duplicates CHEMBL5187803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.sdf

Formula	C₂₇H₂₈N₂O₃
MW	428.53
InChIKey	YSPDLWYKTCAXSB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.2768
PSA	68.07
MR	129.39
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.66723
PM7_Total_Energy_ev	-4951.24212
PM7_Electronic_Energy_ev	-44701.72721
PM7_Dipole_Debye	6.42452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	450.98
PM7_COSMO_Volue_cubic_ang	526.91
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.5698341169650907
OPENEYE_Name	3-[[(3-methoxyphenyl)methylammonio]methyl]-6-methyl-1-(p-tolylmethyl)indole-2-carboxylate
SMILES	c1cc(cc(c1)OC)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)C)C
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)C)C
InChI	1/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/f/h28H
InChI_3D	1S/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/p+1
AuxInfo	1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,30,31,32/E:(7,8)(10,11)(30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s7d8;s4d10;s3d11;s12;s10d12;d9s11;d17;s20;s13;s15;;s14;s16;s17;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;4.242,6.0821,0;-.8675,1.5032,0;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;4.7857,1.3684,0;2.8963,-6.5662,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;4.7057,-6.4987,0;.868,2.0138,0;2.7692,-4.76,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;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;3.7873,-2.0602,0;
Duplicates	CHEMBL5187803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p7.sdf