CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188295 (102644)

Formula C₂₃H₁₉NO₃

MW 357.41

InChIKey YQRYKVLRMJAKGU-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

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 4.07

logP 4.8903

PSA 59.3

MR 106.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.12431

PM7_Total_Energy_ev -4153.02591

PM7_Electronic_Energy_ev -34595.24126

PM7_Dipole_Debye 5.46429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 344.68

PM7_COSMO_Volue_cubic_ang 436.04

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.921896252402306

OPENEYE_Name 4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoic acid

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCC(=O)O

Canonical_SMILES OC(=O)CCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C23H19NO3/c25-22(26)13-6-14-24-15-20(18-10-3-4-12-21(18)24)23(27)19-11-5-8-16-7-1-2-9-17(16)19/h1-5,7-12,15H,6,13-14H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H19NO3/c25-22(26)13-6-14-24-15-20(18-10-3-4-12-21(18)24)23(27)19-11-5-8-16-7-1-2-9-17(16)19/h1-5,7-12,15H,6,13-14H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,22,6,9,7,8,10,11,21,23,12,13,14,15,16,17,18,20,19,24,26,27,25/E:(25,26)/F:1,2,3,4,5,22,6,9,7,8,10,11,21,23,12,13,14,15,16,17,18,20,19,24,27,26,25/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s12s18s23;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s27;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.908,5.3291,0;3.2607,5.8643,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4152,6.3398,0;

Duplicates ChEBI188295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.sdf

Formula	C₂₃H₁₉NO₃
MW	357.41
InChIKey	YQRYKVLRMJAKGU-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
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	4.07
logP	4.8903
PSA	59.3
MR	106.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.12431
PM7_Total_Energy_ev	-4153.02591
PM7_Electronic_Energy_ev	-34595.24126
PM7_Dipole_Debye	5.46429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	344.68
PM7_COSMO_Volue_cubic_ang	436.04
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.921896252402306
OPENEYE_Name	4-[3-(naphthalene-1-carbonyl)indol-1-yl]butanoic acid
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C23H19NO3/c25-22(26)13-6-14-24-15-20(18-10-3-4-12-21(18)24)23(27)19-11-5-8-16-7-1-2-9-17(16)19/h1-5,7-12,15H,6,13-14H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H19NO3/c25-22(26)13-6-14-24-15-20(18-10-3-4-12-21(18)24)23(27)19-11-5-8-16-7-1-2-9-17(16)19/h1-5,7-12,15H,6,13-14H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,22,6,9,7,8,10,11,21,23,12,13,14,15,16,17,18,20,19,24,26,27,25/E:(25,26)/F:1,2,3,4,5,22,6,9,7,8,10,11,21,23,12,13,14,15,16,17,18,20,19,24,27,26,25/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s12s18s23;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s27;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.908,5.3291,0;3.2607,5.8643,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4152,6.3398,0;
Duplicates	ChEBI188295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188295.sdf