CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186862 (2528735)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey GAJALXLRYFTIDM-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 2.7541

PSA 90.39

MR 76.3488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.05143

PM7_Total_Energy_ev -3440.35491

PM7_Electronic_Energy_ev -23864.85279

PM7_Dipole_Debye 3.06074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 291.94

PM7_COSMO_Volue_cubic_ang 332.95

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.8456576902989945

OPENEYE_Name 3-(2-carboxyethyl)-5-ethyl-7-methyl-1~{H}-indole-2-carboxylic acid

SMILES c1c2c(c([nH]c2c(cc1CC)C)C(=O)O)CCC(=O)O

Canonical_SMILES CCc1cc(C)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O

InChI 1/C15H17NO4/c1-3-9-6-8(2)13-11(7-9)10(4-5-12(17)18)14(16-13)15(19)20/h6-7,16H,3-5H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C15H17NO4/c1-3-9-6-8(2)13-11(7-9)10(4-5-12(17)18)14(16-13)15(19)20/h6-7,16H,3-5H2,1-2H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:12,11,13,14,15,2,1,5,4,6,3,10,7,8,9,16,18,20,17,19/E:(17,18)(19,20)/F:12,11,13,14,15,2,1,5,4,6,3,10,7,8,9,16,20,18,19,17/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3;s3d5;d6;s8;;s5;;s4s12;s6;s10s14;s7s8;d9;d10;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;.868,2.5138,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.8677,-.9978,0;-.4337,1.2545,0;.368,2.5138,0;.868,3.0138,0;1.368,2.5138,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.2857,1.3684,0;4.7533,-3.8492,0;

Duplicates CHEMBL5186862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	GAJALXLRYFTIDM-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	2.7541
PSA	90.39
MR	76.3488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.05143
PM7_Total_Energy_ev	-3440.35491
PM7_Electronic_Energy_ev	-23864.85279
PM7_Dipole_Debye	3.06074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	291.94
PM7_COSMO_Volue_cubic_ang	332.95
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.8456576902989945
OPENEYE_Name	3-(2-carboxyethyl)-5-ethyl-7-methyl-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1CC)C)C(=O)O)CCC(=O)O
Canonical_SMILES	CCc1cc(C)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O
InChI	1/C15H17NO4/c1-3-9-6-8(2)13-11(7-9)10(4-5-12(17)18)14(16-13)15(19)20/h6-7,16H,3-5H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C15H17NO4/c1-3-9-6-8(2)13-11(7-9)10(4-5-12(17)18)14(16-13)15(19)20/h6-7,16H,3-5H2,1-2H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:12,11,13,14,15,2,1,5,4,6,3,10,7,8,9,16,18,20,17,19/E:(17,18)(19,20)/F:12,11,13,14,15,2,1,5,4,6,3,10,7,8,9,16,20,18,19,17/rA:37nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3;s3d5;d6;s8;;s5;;s4s12;s6;s10s14;s7s8;d9;d10;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;.868,2.5138,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.8677,-.9978,0;-.4337,1.2545,0;.368,2.5138,0;.868,3.0138,0;1.368,2.5138,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;5.2857,1.3684,0;4.7533,-3.8492,0;
Duplicates	CHEMBL5186862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186862.sdf