CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106090 (6389)

Formula C₂₃H₂₅NO₂

MW 347.46

InChIKey RTZFQLTWYAZEIB-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 -47.97649

PM7_Total_Energy_ev -3939.80613

PM7_Electronic_Energy_ev -30028.82101

PM7_Dipole_Debye 2.18051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 402.87

PM7_COSMO_Volue_cubic_ang 448.3

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.11614138507241

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

SMILES c1ccc2c(c1)c(ccn2)Cc3ccc(cc3)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccnc2c1cccc2

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

AuxInfo 1/1/N:22,23,20,21,1,2,18,3,8,19,6,7,4,5,9,10,17,13,12,14,11,15,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,8,19,6,7,4,5,9,10,17,13,12,14,11,15,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s9;d3;s4d5;s6d7;d9s11;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;3.4575,-3.0076,0;1.7225,-2.9979,0;3.4519,-4.0128,0;1.7169,-4.0031,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.5927,-2.5053,0;2.5815,-4.5156,0;2.6039,-.5053,0;1.7414,1.0089,0;2.5425,-11.5155,0;2.5983,-1.5053,0;2.576,-5.5156,0;2.5481,-10.5155,0;2.5704,-6.5156,0;2.5537,-9.5156,0;2.5648,-7.5156,0;2.5592,-8.5156,0;2.6125,1.5125,0;1.6737,-12.0107,0;3.4057,-12.0203,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.8915,-2.7594,0;1.2912,-2.7449,0;3.8842,-4.2639,0;1.2818,-4.2494,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.076,-5.5184,0;2.076,-5.5128,0;2.0481,-10.5128,0;3.0481,-10.5183,0;3.0704,-6.5184,0;2.0704,-6.5128,0;2.0537,-9.5128,0;3.0537,-9.5183,0;3.0648,-7.5184,0;2.0648,-7.5128,0;2.0592,-8.5128,0;3.0592,-8.5184,0;3.403,-12.5203,0;

Duplicates CHEMBL106090

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.sdf

Formula	C₂₃H₂₅NO₂
MW	347.46
InChIKey	RTZFQLTWYAZEIB-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	-47.97649
PM7_Total_Energy_ev	-3939.80613
PM7_Electronic_Energy_ev	-30028.82101
PM7_Dipole_Debye	2.18051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	402.87
PM7_COSMO_Volue_cubic_ang	448.3
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.11614138507241
OPENEYE_Name	7-[4-(4-quinolylmethyl)phenyl]heptanoic acid
SMILES	c1ccc2c(c1)c(ccn2)Cc3ccc(cc3)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccnc2c1cccc2
InChI	1/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-20-15-16-24-22-9-6-5-8-21(20)22/h5-6,8-9,11-16H,1-4,7,10,17H2,(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)17-20-15-16-24-22-9-6-5-8-21(20)22/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)
AuxInfo	1/1/N:22,23,20,21,1,2,18,3,8,19,6,7,4,5,9,10,17,13,12,14,11,15,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,8,19,6,7,4,5,9,10,17,13,12,14,11,15,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s9;d3;s4d5;s6d7;d9s11;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;3.4575,-3.0076,0;1.7225,-2.9979,0;3.4519,-4.0128,0;1.7169,-4.0031,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.5927,-2.5053,0;2.5815,-4.5156,0;2.6039,-.5053,0;1.7414,1.0089,0;2.5425,-11.5155,0;2.5983,-1.5053,0;2.576,-5.5156,0;2.5481,-10.5155,0;2.5704,-6.5156,0;2.5537,-9.5156,0;2.5648,-7.5156,0;2.5592,-8.5156,0;2.6125,1.5125,0;1.6737,-12.0107,0;3.4057,-12.0203,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.8915,-2.7594,0;1.2912,-2.7449,0;3.8842,-4.2639,0;1.2818,-4.2494,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.076,-5.5184,0;2.076,-5.5128,0;2.0481,-10.5128,0;3.0481,-10.5183,0;3.0704,-6.5184,0;2.0704,-6.5128,0;2.0537,-9.5128,0;3.0537,-9.5183,0;3.0648,-7.5184,0;2.0648,-7.5128,0;2.0592,-8.5128,0;3.0592,-8.5184,0;3.403,-12.5203,0;
Duplicates	CHEMBL106090
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106090.sdf