CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101785 (1918)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey CPYDZWBORROESU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

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 3.16

logP 4.1669

PSA 59.42

MR 91.1138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.20305

PM7_Total_Energy_ev -3688.95307

PM7_Electronic_Energy_ev -27175.90641

PM7_Dipole_Debye 4.54852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 345.65

PM7_COSMO_Volue_cubic_ang 397.25

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.3002371266735326

OPENEYE_Name (~{Z})-7-(4-methoxyphenyl)-7-(3-pyridyl)hept-6-enoic acid

SMILES c1cc(cnc1)C(=CCCCCC(=O)O)c2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)/C(=C/CCCCC(=O)O)/c1cccnc1

InChI 1/C19H21NO3/c1-23-17-11-9-15(10-12-17)18(16-6-5-13-20-14-16)7-3-2-4-8-19(21)22/h5-7,9-14H,2-4,8H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H21NO3/c1-23-17-11-9-15(10-12-17)18(16-6-5-13-20-14-16)7-3-2-4-8-19(21)22/h5-7,9-14H,2-4,8H2,1H3,(H,21,22)/b18-7-

AuxInfo 1/1/N:15,18,16,19,1,2,12,17,3,4,5,6,7,8,9,10,11,13,14,20,21,22,23/E:(9,10)(11,12)(21,22)/F:15,18,16,19,1,2,12,17,3,4,5,6,7,8,9,10,11,13,14,20,22,21,23/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;s14;s16;s17s18;d7s8;d14;s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;;3.2471,1.1191,0;4.1124,-.3847,0;4.1183,1.6204,0;4.9836,.1166,0;-.8675,1.5027,0;.8675,1.5027,0;3.2485,.119,0;.8675,.4975,0;4.991,1.1217,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.9534,-3.8734,0;5.8592,2.6205,0;1.5136,-1.8784,0;-1.0867,-3.3747,0;.6468,-2.3772,0;-.2199,-2.8759,0;0,2.0104,0;-1.9549,-4.8734,0;-2.8187,-3.3722,0;5.8578,1.6205,0;-1.3001,.2469,0;0,-.5,0;2.8141,1.3691,0;4.1109,-.8847,0;4.1176,2.1204,0;5.4156,-.1353,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;5.3592,2.6212,0;6.3592,2.6197,0;5.86,3.1205,0;1.2642,-1.4451,0;1.7629,-2.3118,0;-.8373,-3.808,0;-1.336,-2.9413,0;.3975,-1.9438,0;.8962,-2.8106,0;.0294,-3.3093,0;-.4693,-2.4426,0;-3.2521,-3.6215,0;

Duplicates CHEMBL101785

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	CPYDZWBORROESU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
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	3.16
logP	4.1669
PSA	59.42
MR	91.1138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.20305
PM7_Total_Energy_ev	-3688.95307
PM7_Electronic_Energy_ev	-27175.90641
PM7_Dipole_Debye	4.54852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	345.65
PM7_COSMO_Volue_cubic_ang	397.25
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.3002371266735326
OPENEYE_Name	(~{Z})-7-(4-methoxyphenyl)-7-(3-pyridyl)hept-6-enoic acid
SMILES	c1cc(cnc1)C(=CCCCCC(=O)O)c2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)/C(=C/CCCCC(=O)O)/c1cccnc1
InChI	1/C19H21NO3/c1-23-17-11-9-15(10-12-17)18(16-6-5-13-20-14-16)7-3-2-4-8-19(21)22/h5-7,9-14H,2-4,8H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H21NO3/c1-23-17-11-9-15(10-12-17)18(16-6-5-13-20-14-16)7-3-2-4-8-19(21)22/h5-7,9-14H,2-4,8H2,1H3,(H,21,22)/b18-7-
AuxInfo	1/1/N:15,18,16,19,1,2,12,17,3,4,5,6,7,8,9,10,11,13,14,20,21,22,23/E:(9,10)(11,12)(21,22)/F:15,18,16,19,1,2,12,17,3,4,5,6,7,8,9,10,11,13,14,20,22,21,23/E:(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;s14;s16;s17s18;d7s8;d14;s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;;3.2471,1.1191,0;4.1124,-.3847,0;4.1183,1.6204,0;4.9836,.1166,0;-.8675,1.5027,0;.8675,1.5027,0;3.2485,.119,0;.8675,.4975,0;4.991,1.1217,0;2.3803,-1.3797,0;2.3818,-.3797,0;-1.9534,-3.8734,0;5.8592,2.6205,0;1.5136,-1.8784,0;-1.0867,-3.3747,0;.6468,-2.3772,0;-.2199,-2.8759,0;0,2.0104,0;-1.9549,-4.8734,0;-2.8187,-3.3722,0;5.8578,1.6205,0;-1.3001,.2469,0;0,-.5,0;2.8141,1.3691,0;4.1109,-.8847,0;4.1176,2.1204,0;5.4156,-.1353,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.813,-1.6303,0;5.3592,2.6212,0;6.3592,2.6197,0;5.86,3.1205,0;1.2642,-1.4451,0;1.7629,-2.3118,0;-.8373,-3.808,0;-1.336,-2.9413,0;.3975,-1.9438,0;.8962,-2.8106,0;.0294,-3.3093,0;-.4693,-2.4426,0;-3.2521,-3.6215,0;
Duplicates	CHEMBL101785
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101785.sdf