CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109190_s0 (9851)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey RDCOQLHEWUBHDG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.0221

PSA 64.63

MR 91.2277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.12241

PM7_Total_Energy_ev -3983.56941

PM7_Electronic_Energy_ev -31541.74609

PM7_Dipole_Debye 5.42343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 334.51

PM7_COSMO_Volue_cubic_ang 407.17

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 2.925149225823383

OPENEYE_Name methyl (2~{R})-3-(cyclopropanecarbonylamino)-2-(7-methoxy-1-naphthyl)propanoate

SMILES c1cc2ccc(cc2c(c1)C(C(=O)OC)CNC(=O)C3CC3)OC

Canonical_SMILES COC(=O)[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)C1CC1

InChI 1/C19H21NO4/c1-23-14-9-8-12-4-3-5-15(16(12)10-14)17(19(22)24-2)11-20-18(21)13-6-7-13/h3-5,8-10,13,17H,6-7,11H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H21NO4/c1-23-14-9-8-12-4-3-5-15(16(12)10-14)17(19(22)24-2)11-20-18(21)13-6-7-13/h3-5,8-10,13,17H,6-7,11H2,1-2H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,2,4,13,14,3,5,6,18,7,15,10,9,8,19,11,12,20,21,22,23,24/E:(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s13;s11s13s14;;;;s9s12s18;s11s18;d11;d12;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;.8679,4.2635,0;-2.8068,5.1161,0;-3.5731,4.4736,0;-2.6321,4.1295,0;5.2056,1.0084,0;2.5999,4.2635,0;-.1321,3.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.0019,4.7635,0;4.3394,1.5081,0;1.7339,4.7635,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.0568,5.5491,0;-2.337,5.2872,0;-3.8235,4.0408,0;-3.9559,4.7952,0;-2.7193,3.6372,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;2.8499,4.6965,0;2.3499,3.8305,0;3.033,4.0135,0;-.1321,3.7635,0;-.1321,2.7635,0;1.3679,3.2635,0;-1.3821,2.8305,0;

Duplicates CHEMBL109190_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	RDCOQLHEWUBHDG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.0221
PSA	64.63
MR	91.2277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.12241
PM7_Total_Energy_ev	-3983.56941
PM7_Electronic_Energy_ev	-31541.74609
PM7_Dipole_Debye	5.42343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	334.51
PM7_COSMO_Volue_cubic_ang	407.17
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	2.925149225823383
OPENEYE_Name	methyl (2~{R})-3-(cyclopropanecarbonylamino)-2-(7-methoxy-1-naphthyl)propanoate
SMILES	c1cc2ccc(cc2c(c1)C(C(=O)OC)CNC(=O)C3CC3)OC
Canonical_SMILES	COC(=O)[C@H](c1cccc2c1cc(OC)cc2)CNC(=O)C1CC1
InChI	1/C19H21NO4/c1-23-14-9-8-12-4-3-5-15(16(12)10-14)17(19(22)24-2)11-20-18(21)13-6-7-13/h3-5,8-10,13,17H,6-7,11H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H21NO4/c1-23-14-9-8-12-4-3-5-15(16(12)10-14)17(19(22)24-2)11-20-18(21)13-6-7-13/h3-5,8-10,13,17H,6-7,11H2,1-2H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,4,13,14,3,5,6,18,7,15,10,9,8,19,11,12,20,21,22,23,24/E:(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;;;s13;s11s13s14;;;;s9s12s18;s11s18;d11;d12;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;-1.6321,4.1295,0;.8679,4.2635,0;-2.8068,5.1161,0;-3.5731,4.4736,0;-2.6321,4.1295,0;5.2056,1.0084,0;2.5999,4.2635,0;-.1321,3.2635,0;.8679,3.2635,0;-1.1321,3.2635,0;-1.1321,4.9956,0;.0019,4.7635,0;4.3394,1.5081,0;1.7339,4.7635,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;-3.0568,5.5491,0;-2.337,5.2872,0;-3.8235,4.0408,0;-3.9559,4.7952,0;-2.7193,3.6372,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;2.8499,4.6965,0;2.3499,3.8305,0;3.033,4.0135,0;-.1321,3.7635,0;-.1321,2.7635,0;1.3679,3.2635,0;-1.3821,2.8305,0;
Duplicates	CHEMBL109190_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109190_s0.sdf