CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110212 (11032)

Formula C₂₂H₂₉NO₂

MW 339.48

InChIKey KYPBTXIHXJUNRL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.921

PSA 40.54

MR 105.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.39715

PM7_Total_Energy_ev -3871.25051

PM7_Electronic_Energy_ev -29200.93371

PM7_Dipole_Debye 4.31134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.717

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 417.05

PM7_COSMO_Volue_cubic_ang 455.06

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 7.717

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -3.6435

PM7_Electronigativity_ev 3.6435

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 1.6294454707254205

OPENEYE_Name 7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccc(cc2)N(C)C)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)N(C)C

InChI 1/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:14,15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,11,9,10,12,13,23,24,25/E:(1,2)(9,10)(11,12)(13,14)(15,16)(24,25)/F:14,15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,11,9,10,12,13,23,25,24/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s9s10;s11;s13;s17;s18;s19;s20s21;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.4975,0;.8675,-2.4975,0;-.8675,-3.5027,0;.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;-.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;1.3002,-2.2469,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;1.116,-5.0774,0;.616,-5.9434,0;1.299,-5.7604,0;-.616,-5.9434,0;-1.116,-5.0774,0;-1.299,-5.7604,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;

Duplicates CHEMBL110212

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.sdf

Formula	C₂₂H₂₉NO₂
MW	339.48
InChIKey	KYPBTXIHXJUNRL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.921
PSA	40.54
MR	105.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.39715
PM7_Total_Energy_ev	-3871.25051
PM7_Electronic_Energy_ev	-29200.93371
PM7_Dipole_Debye	4.31134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.717
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	417.05
PM7_COSMO_Volue_cubic_ang	455.06
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	7.717
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-3.6435
PM7_Electronigativity_ev	3.6435
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	1.6294454707254205
OPENEYE_Name	7-[4-[[4-(dimethylamino)phenyl]methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)N(C)C)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)N(C)C
InChI	1/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H29NO2/c1-23(2)21-15-13-20(14-16-21)17-19-11-9-18(10-12-19)7-5-3-4-6-8-22(24)25/h9-16H,3-8,17H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:14,15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,11,9,10,12,13,23,24,25/E:(1,2)(9,10)(11,12)(13,14)(15,16)(24,25)/F:14,15,21,22,19,20,17,18,3,4,1,2,5,6,7,8,16,11,9,10,12,13,23,25,24/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s9s10;s11;s13;s17;s18;s19;s20s21;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-2.4975,0;.8675,-2.4975,0;-.8675,-3.5027,0;.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;.866,-5.5104,0;-.866,-5.5104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,9.5104,0;-.866,9.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,-2.2469,0;1.3002,-2.2469,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;1.116,-5.0774,0;.616,-5.9434,0;1.299,-5.7604,0;-.616,-5.9434,0;-1.116,-5.0774,0;-1.299,-5.7604,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,10.0104,0;
Duplicates	CHEMBL110212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110212.sdf