CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16346 (13012)

Formula C₂₃H₂₃NO₃

MW 361.44

InChIKey ZEYYDOLCHFETHQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.41

logP 5.1722

PSA 59.42

MR 106.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.34882

PM7_Total_Energy_ev -4207.27246

PM7_Electronic_Energy_ev -32675.65663

PM7_Dipole_Debye 3.50374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 393.31

PM7_COSMO_Volue_cubic_ang 444.43

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.3022488039783457

OPENEYE_Name (2~{R})-2-cyclopentyl-2-[4-(2-quinolylmethoxy)phenyl]acetic acid

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(C(=O)O)C4CCCC4

Canonical_SMILES OC(=O)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCC1

InChI 1/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,19,20,7,4,5,6,10,8,9,22,11,21,12,15,14,13,23,16,24,25,26,27/E:(1,2)(6,7)(10,11)(13,14)(25,26)/F:17,18,1,2,3,19,20,7,4,5,6,10,8,9,22,11,21,12,15,14,13,23,16,24,26,25,27/E:(1,2)(6,7)(10,11)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;;;s17;s17;s18;s19s20;s15;s12s16s21;s13d15;d16;s16;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;1.7371,0,0;7.8212,.4731,0;1.7414,1.0089,0;6.0855,1.4875,0;3.4848,1.0014,0;9.8366,.4533,0;10.8339,-2.9107,0;11.7887,-2.6078,0;10.2491,-2.0978,0;11.7938,-1.6034,0;10.8429,-1.2931,0;4.3535,1.4968,0;9.332,-.41,0;2.6125,1.5125,0;9.3413,1.322,0;10.8366,.448,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;11.0345,-3.3687,0;10.3996,-3.1583,0;12.2862,-2.5584,0;11.8895,-3.0976,0;9.8757,-2.4303,0;9.8797,-1.7608,0;11.899,-1.1146,0;12.2908,-1.6575,0;11.0478,-.837,0;4.1058,1.9311,0;4.6012,1.0624,0;9.0797,-.8417,0;11.0889,.8797,0;

Duplicates DB16346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.sdf

Formula	C₂₃H₂₃NO₃
MW	361.44
InChIKey	ZEYYDOLCHFETHQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.41
logP	5.1722
PSA	59.42
MR	106.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.34882
PM7_Total_Energy_ev	-4207.27246
PM7_Electronic_Energy_ev	-32675.65663
PM7_Dipole_Debye	3.50374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	393.31
PM7_COSMO_Volue_cubic_ang	444.43
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.3022488039783457
OPENEYE_Name	(2~{R})-2-cyclopentyl-2-[4-(2-quinolylmethoxy)phenyl]acetic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(C(=O)O)C4CCCC4
Canonical_SMILES	OC(=O)[C@@H](c1ccc(cc1)OCc1ccc2c(n1)cccc2)C1CCCC1
InChI	1/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,19,20,7,4,5,6,10,8,9,22,11,21,12,15,14,13,23,16,24,25,26,27/E:(1,2)(6,7)(10,11)(13,14)(25,26)/F:17,18,1,2,3,19,20,7,4,5,6,10,8,9,22,11,21,12,15,14,13,23,16,24,26,25,27/E:(1,2)(6,7)(10,11)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;d3s4;s5d6;d7s11;s8d9;s10;;;s17;s17;s18;s19s20;s15;s12s16s21;s13d15;d16;s16;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;1.7371,0,0;7.8212,.4731,0;1.7414,1.0089,0;6.0855,1.4875,0;3.4848,1.0014,0;9.8366,.4533,0;10.8339,-2.9107,0;11.7887,-2.6078,0;10.2491,-2.0978,0;11.7938,-1.6034,0;10.8429,-1.2931,0;4.3535,1.4968,0;9.332,-.41,0;2.6125,1.5125,0;9.3413,1.322,0;10.8366,.448,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;11.0345,-3.3687,0;10.3996,-3.1583,0;12.2862,-2.5584,0;11.8895,-3.0976,0;9.8757,-2.4303,0;9.8797,-1.7608,0;11.899,-1.1146,0;12.2908,-1.6575,0;11.0478,-.837,0;4.1058,1.9311,0;4.6012,1.0624,0;9.0797,-.8417,0;11.0889,.8797,0;
Duplicates	DB16346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16346.sdf