CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194025_p7 (2536587)

Formula C₂₅H₂₄N₂O₃

MW 400.48

InChIKey LRGBDUDMMXFLFU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

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 3.01

logP 3.66

PSA 68.07

MR 119.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.59327

PM7_Total_Energy_ev -4650.95495

PM7_Electronic_Energy_ev -40205.43556

PM7_Dipole_Debye 6.49602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 413.62

PM7_COSMO_Volue_cubic_ang 483.61

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.6324471294296963

OPENEYE_Name 1-benzyl-3-[[(3-methoxyphenyl)methylammonio]methyl]indole-2-carboxylate

SMILES c1ccc(cc1)Cn2c3ccccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1cccc2)Cc1ccccc1

InChI 1/C25H24N2O3/c1-30-20-11-7-10-19(14-20)15-26-16-22-21-12-5-6-13-23(21)27(24(22)25(28)29)17-18-8-3-2-4-9-18/h2-14,26H,15-17H2,1H3,(H,28,29)/f/h26H

InChI_3D 1S/C25H24N2O3/c1-30-20-11-7-10-19(14-20)15-26-16-22-21-12-5-6-13-23(21)27(24(22)25(28)29)17-18-8-3-2-4-9-18/h2-14,26H,15-17H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:22,1,3,4,2,5,6,8,9,10,12,7,11,13,24,25,23,15,16,19,14,17,18,20,21,27,26,28,29,30/E:(3,4)(8,9)(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;s14;d11s14;d12s13;d17;s20;;s15;s16;s17;s18s20s23;s24s25;d21;s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;/rC:3.933,5.131,0;;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;.868,1.5138,0;4.5491,-6.0239,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;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;4.7858,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.0875,5.6066,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;.868,2.0138,0;4.7057,-6.4987,0;2.7692,-4.76,0;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 CHEMBL5194025_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.sdf

Formula	C₂₅H₂₄N₂O₃
MW	400.48
InChIKey	LRGBDUDMMXFLFU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
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	3.01
logP	3.66
PSA	68.07
MR	119.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.59327
PM7_Total_Energy_ev	-4650.95495
PM7_Electronic_Energy_ev	-40205.43556
PM7_Dipole_Debye	6.49602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	413.62
PM7_COSMO_Volue_cubic_ang	483.61
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.6324471294296963
OPENEYE_Name	1-benzyl-3-[[(3-methoxyphenyl)methylammonio]methyl]indole-2-carboxylate
SMILES	c1ccc(cc1)Cn2c3ccccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1cccc2)Cc1ccccc1
InChI	1/C25H24N2O3/c1-30-20-11-7-10-19(14-20)15-26-16-22-21-12-5-6-13-23(21)27(24(22)25(28)29)17-18-8-3-2-4-9-18/h2-14,26H,15-17H2,1H3,(H,28,29)/f/h26H
InChI_3D	1S/C25H24N2O3/c1-30-20-11-7-10-19(14-20)15-26-16-22-21-12-5-6-13-23(21)27(24(22)25(28)29)17-18-8-3-2-4-9-18/h2-14,26H,15-17H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:22,1,3,4,2,5,6,8,9,10,12,7,11,13,24,25,23,15,16,19,14,17,18,20,21,27,26,28,29,30/E:(3,4)(8,9)(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;s14;d11s14;d12s13;d17;s20;;s15;s16;s17;s18s20s23;s24s25;d21;s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;/rC:3.933,5.131,0;;4.6044,4.3898,0;2.9543,4.9259,0;0,1.0058,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;.868,1.5138,0;4.5491,-6.0239,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;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;4.7858,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.0875,5.6066,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;-.4337,1.2545,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;.868,2.0138,0;4.7057,-6.4987,0;2.7692,-4.76,0;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	CHEMBL5194025_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194025_p7.sdf