CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191679_s0 (2534011)

Formula C₂₁H₁₉NO₃

MW 333.39

InChIKey BZLVGEPILZQZCE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.7294

PSA 47.56

MR 96.7277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.18057

PM7_Total_Energy_ev -3907.15854

PM7_Electronic_Energy_ev -32068.13267

PM7_Dipole_Debye 3.65696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 313.58

PM7_COSMO_Volue_cubic_ang 407.27

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.7671741048915783

OPENEYE_Name ~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-naphthyl)acetamide

SMILES c1ccc2cc(ccc2c1)CC(=O)NCC3COc4ccccc4O3

Canonical_SMILES O=C(Cc1ccc2c(c1)cccc2)NC[C@H]1COc2c(O1)cccc2

InChI 1/C21H19NO3/c23-21(12-15-9-10-16-5-1-2-6-17(16)11-15)22-13-18-14-24-19-7-3-4-8-20(19)25-18/h1-11,18H,12-14H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H19NO3/c23-21(12-15-9-10-16-5-1-2-6-17(16)11-15)22-13-18-14-24-19-7-3-4-8-20(19)25-18/h1-11,18H,12-14H2,(H,22,23)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,8,7,11,20,21,18,14,12,13,19,15,16,17,22,23,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;d5s7;d6s11s12;s8d11;d9;d10s15;;;s18;s14s17;s19;s17s21;d17;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s21;s22;/rC:6.4678,-9.2383,0;5.4776,-9.0628,0;;0,-1.0057,0;7.1094,-8.4706,0;5.129,-8.1196,0;7.4134,-6.7615,0;7.072,-5.8164,0;.8679,.5078,0;.8679,-1.5035,0;5.4325,-6.4131,0;6.7709,-7.5279,0;5.7804,-7.3536,0;6.0815,-5.6422,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;6.6391,-9.708,0;5.1569,-9.4465,0;-.4337,.2487,0;-.4327,-1.2563,0;7.6017,-8.558,0;4.6367,-8.0324,0;7.9057,-6.8488,0;7.3937,-5.4337,0;.8679,1.0078,0;.8677,-2.0035,0;4.94,-6.3272,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;5.2701,-4.8731,0;6.21,-4.5316,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;

Duplicates CHEMBL5191679_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.sdf

Formula	C₂₁H₁₉NO₃
MW	333.39
InChIKey	BZLVGEPILZQZCE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.7294
PSA	47.56
MR	96.7277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.18057
PM7_Total_Energy_ev	-3907.15854
PM7_Electronic_Energy_ev	-32068.13267
PM7_Dipole_Debye	3.65696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	313.58
PM7_COSMO_Volue_cubic_ang	407.27
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.7671741048915783
OPENEYE_Name	~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-naphthyl)acetamide
SMILES	c1ccc2cc(ccc2c1)CC(=O)NCC3COc4ccccc4O3
Canonical_SMILES	O=C(Cc1ccc2c(c1)cccc2)NC[C@H]1COc2c(O1)cccc2
InChI	1/C21H19NO3/c23-21(12-15-9-10-16-5-1-2-6-17(16)11-15)22-13-18-14-24-19-7-3-4-8-20(19)25-18/h1-11,18H,12-14H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H19NO3/c23-21(12-15-9-10-16-5-1-2-6-17(16)11-15)22-13-18-14-24-19-7-3-4-8-20(19)25-18/h1-11,18H,12-14H2,(H,22,23)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,8,7,11,20,21,18,14,12,13,19,15,16,17,22,23,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;s4;;d5s7;d6s11s12;s8d11;d9;d10s15;;;s18;s14s17;s19;s17s21;d17;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s20;s21;s21;s22;/rC:6.4678,-9.2383,0;5.4776,-9.0628,0;;0,-1.0057,0;7.1094,-8.4706,0;5.129,-8.1196,0;7.4134,-6.7615,0;7.072,-5.8164,0;.8679,.5078,0;.8679,-1.5035,0;5.4325,-6.4131,0;6.7709,-7.5279,0;5.7804,-7.3536,0;6.0815,-5.6422,0;1.7358,0,0;1.7371,-1.0057,0;5.3985,-3.7624,0;3.4735,.0022,0;3.4748,-1.0035,0;5.74,-4.7023,0;4.0724,-2.6483,0;4.4138,-3.5882,0;6.0418,-2.9968,0;2.6012,.5067,0;2.6038,-1.5046,0;6.6391,-9.708,0;5.1569,-9.4465,0;-.4337,.2487,0;-.4327,-1.2563,0;7.6017,-8.558,0;4.6367,-8.0324,0;7.9057,-6.8488,0;7.3937,-5.4337,0;.8679,1.0078,0;.8677,-2.0035,0;4.94,-6.3272,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;5.2701,-4.8731,0;6.21,-4.5316,0;4.5423,-2.4776,0;3.6024,-2.819,0;4.0922,-3.971,0;
Duplicates	CHEMBL5191679_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191679_s0.sdf