CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108206 (8770)

Formula C₂₁H₂₇NO₂

MW 325.45

InChIKey YYTAMSBBXWZFEM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.9697

PSA 49.33

MR 100.781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.77658

PM7_Total_Energy_ev -3721.62546

PM7_Electronic_Energy_ev -27263.40903

PM7_Dipole_Debye 3.88736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 400.69

PM7_COSMO_Volue_cubic_ang 434.34

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -3.779

PM7_Electronigativity_ev 3.779

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 1.7078259985649367

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

SMILES c1cc(ccc1Cc2ccc(cc2)NC)CCCCCCC(=O)O

Canonical_SMILES CNc1ccc(cc1)Cc1ccc(cc1)CCCCCCC(=O)O

InChI 1/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)

AuxInfo 1/1/N:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,23,24/E:(8,9)(10,11)(12,13)(14,15)(23,24)/F:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,24,23/E:(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;s12s14;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/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;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;-1.3001,-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;-.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;-.433,-5.2604,0;-.866,10.0104,0;

Duplicates CHEMBL108206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.sdf

Formula	C₂₁H₂₇NO₂
MW	325.45
InChIKey	YYTAMSBBXWZFEM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.9697
PSA	49.33
MR	100.781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.77658
PM7_Total_Energy_ev	-3721.62546
PM7_Electronic_Energy_ev	-27263.40903
PM7_Dipole_Debye	3.88736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	400.69
PM7_COSMO_Volue_cubic_ang	434.34
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-3.779
PM7_Electronigativity_ev	3.779
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	1.7078259985649367
OPENEYE_Name	7-[4-[[4-(methylamino)phenyl]methyl]phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccc(cc2)NC)CCCCCCC(=O)O
Canonical_SMILES	CNc1ccc(cc1)Cc1ccc(cc1)CCCCCCC(=O)O
InChI	1/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H27NO2/c1-22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)
AuxInfo	1/1/N:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,23,24/E:(8,9)(10,11)(12,13)(14,15)(23,24)/F:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,24,23/E:(8,9)(10,11)(12,13)(14,15)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;s12s14;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/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;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;-1.3001,-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;-.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;-.433,-5.2604,0;-.866,10.0104,0;
Duplicates	CHEMBL108206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108206.sdf