CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108989 (9627)

Formula C₂₃H₂₅NO₂

MW 347.46

InChIKey ZOJJDYFJURDQAA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.4032

PSA 50.19

MR 106.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.82914

PM7_Total_Energy_ev -3939.83995

PM7_Electronic_Energy_ev -29428.91801

PM7_Dipole_Debye 2.40364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 410.22

PM7_COSMO_Volue_cubic_ang 449.29

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.1844027640671273

OPENEYE_Name 7-[4-(3-quinolylmethyl)phenyl]heptanoic acid

SMILES c1ccc2c(c1)cc(cn2)Cc3ccc(cc3)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1cnc2c(c1)cccc2

InChI 1/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)15-20-16-21-8-5-6-9-22(21)24-17-20/h5-6,8-9,11-14,16-17H,1-4,7,10,15H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)15-20-16-21-8-5-6-9-22(21)24-17-20/h5-6,8-9,11-14,16-17H,1-4,7,10,15H2,(H,25,26)

AuxInfo 1/1/N:22,23,20,21,1,2,18,3,8,19,6,7,4,5,17,9,10,13,12,14,11,15,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,8,19,6,7,4,5,17,9,10,13,12,14,11,15,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;s6d7;d9s10;d8s11;;s12s14;s13;s16;s18;s19;s20;s21s22;d10s15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;6.0743,-.5193,0;5.1984,-2.017,0;6.942,-1.0268,0;6.0661,-2.5245,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;5.2069,-1.017,0;6.9423,-2.032,0;3.4805,-.0073,0;1.7414,1.0089,0;12.9847,-5.5659,0;4.3437,-.5122,0;7.8055,-2.5368,0;12.1215,-5.0611,0;8.6687,-3.0417,0;11.2583,-4.5562,0;9.5319,-3.5465,0;10.3951,-4.0514,0;2.6125,1.5125,0;12.9791,-6.5659,0;13.8536,-5.0708,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.0764,-.0193,0;4.7636,-2.2639,0;7.3757,-.778,0;6.0618,-3.0245,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.0913,-.9438,0;4.5961,-.0805,0;8.0579,-2.1052,0;7.5531,-2.9684,0;11.8691,-5.4927,0;12.374,-4.6295,0;8.9211,-2.6101,0;8.4163,-3.4733,0;11.0059,-4.9878,0;11.5107,-4.1246,0;9.7843,-3.1149,0;9.2795,-3.9781,0;10.1427,-4.483,0;10.6475,-3.6198,0;14.2852,-5.3232,0;

Duplicates CHEMBL108989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.sdf

Formula	C₂₃H₂₅NO₂
MW	347.46
InChIKey	ZOJJDYFJURDQAA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.4032
PSA	50.19
MR	106.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.82914
PM7_Total_Energy_ev	-3939.83995
PM7_Electronic_Energy_ev	-29428.91801
PM7_Dipole_Debye	2.40364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	410.22
PM7_COSMO_Volue_cubic_ang	449.29
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.1844027640671273
OPENEYE_Name	7-[4-(3-quinolylmethyl)phenyl]heptanoic acid
SMILES	c1ccc2c(c1)cc(cn2)Cc3ccc(cc3)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1cnc2c(c1)cccc2
InChI	1/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)15-20-16-21-8-5-6-9-22(21)24-17-20/h5-6,8-9,11-14,16-17H,1-4,7,10,15H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)15-20-16-21-8-5-6-9-22(21)24-17-20/h5-6,8-9,11-14,16-17H,1-4,7,10,15H2,(H,25,26)
AuxInfo	1/1/N:22,23,20,21,1,2,18,3,8,19,6,7,4,5,17,9,10,13,12,14,11,15,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,8,19,6,7,4,5,17,9,10,13,12,14,11,15,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d3s9;s4d5;s6d7;d9s10;d8s11;;s12s14;s13;s16;s18;s19;s20;s21s22;d10s15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;6.0743,-.5193,0;5.1984,-2.017,0;6.942,-1.0268,0;6.0661,-2.5245,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;5.2069,-1.017,0;6.9423,-2.032,0;3.4805,-.0073,0;1.7414,1.0089,0;12.9847,-5.5659,0;4.3437,-.5122,0;7.8055,-2.5368,0;12.1215,-5.0611,0;8.6687,-3.0417,0;11.2583,-4.5562,0;9.5319,-3.5465,0;10.3951,-4.0514,0;2.6125,1.5125,0;12.9791,-6.5659,0;13.8536,-5.0708,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.0764,-.0193,0;4.7636,-2.2639,0;7.3757,-.778,0;6.0618,-3.0245,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.0913,-.9438,0;4.5961,-.0805,0;8.0579,-2.1052,0;7.5531,-2.9684,0;11.8691,-5.4927,0;12.374,-4.6295,0;8.9211,-2.6101,0;8.4163,-3.4733,0;11.0059,-4.9878,0;11.5107,-4.1246,0;9.7843,-3.1149,0;9.2795,-3.9781,0;10.1427,-4.483,0;10.6475,-3.6198,0;14.2852,-5.3232,0;
Duplicates	CHEMBL108989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108989.sdf