CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00500 (532)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey UPSPUYADGBWSHF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.1916

PSA 59.3

MR 72.0793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.22199

PM7_Total_Energy_ev -3116.8917

PM7_Electronic_Energy_ev -20253.75856

PM7_Dipole_Debye 1.59383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 286.89

PM7_COSMO_Volue_cubic_ang 310.2

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 2.6920300249971594

OPENEYE_Name 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

SMILES c1cc(ccc1C(=O)c2ccc(n2C)CC(=O)O)C

Canonical_SMILES OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C

InChI 1/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:13,14,3,4,1,2,6,5,15,8,7,10,9,12,11,16,18,19,17/E:(3,4)(5,6)(17,18)/F:13,14,3,4,1,2,6,5,15,8,7,10,9,12,11,16,19,18,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;s8;;s10s12;s9s10s14;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:-1.7894,-.3865,0;-2.9509,.9024,0;-2.5361,-1.0594,0;-3.6976,.2295,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;-4.2369,-1.4243,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;-1.466,2.2385,0;3.9585,.897,0;3.4256,2.545,0;-1.3136,-.5401,0;-3.0543,1.3916,0;-2.4305,-1.5481,0;-4.1727,.3852,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9022,-1.7957,0;-4.5716,-1.0528,0;-4.6083,-1.759,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;

Duplicates DB00500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	UPSPUYADGBWSHF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.1916
PSA	59.3
MR	72.0793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.22199
PM7_Total_Energy_ev	-3116.8917
PM7_Electronic_Energy_ev	-20253.75856
PM7_Dipole_Debye	1.59383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	286.89
PM7_COSMO_Volue_cubic_ang	310.2
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	2.6920300249971594
OPENEYE_Name	2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILES	c1cc(ccc1C(=O)c2ccc(n2C)CC(=O)O)C
Canonical_SMILES	OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
InChI	1/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:13,14,3,4,1,2,6,5,15,8,7,10,9,12,11,16,18,19,17/E:(3,4)(5,6)(17,18)/F:13,14,3,4,1,2,6,5,15,8,7,10,9,12,11,16,19,18,17/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;s8;;s10s12;s9s10s14;d11;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:-1.7894,-.3865,0;-2.9509,.9024,0;-2.5361,-1.0594,0;-3.6976,.2295,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;-4.2369,-1.4243,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;-1.466,2.2385,0;3.9585,.897,0;3.4256,2.545,0;-1.3136,-.5401,0;-3.0543,1.3916,0;-2.4305,-1.5481,0;-4.1727,.3852,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9022,-1.7957,0;-4.5716,-1.0528,0;-4.6083,-1.759,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;3.9013,2.6989,0;
Duplicates	DB00500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00500.sdf