CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107708_s0 (8245)

Formula C₂₁H₂₇NO₆

MW 389.45

InChIKey HBWFUIQMOICLQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.3356

PSA 85.3

MR 105.527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.05908

PM7_Total_Energy_ev -4902.28073

PM7_Electronic_Energy_ev -41860.89266

PM7_Dipole_Debye 1.62974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 398.65

PM7_COSMO_Volue_cubic_ang 485.45

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.7057301602441814

OPENEYE_Name [(1~{R})-1-[[(2~{S})-2-hydroxy-3-(1-naphthyloxy)propyl]-isopropyl-carbamoyl]oxyethyl] acetate

SMILES c1ccc2c(c1)cccc2OCC(CN(C(=O)OC(C)OC(=O)C)C(C)C)O

Canonical_SMILES O[C@@H](CN(C(=O)O[C@@H](OC(=O)C)C)C(C)C)COc1cccc2c1cccc2

InChI 1/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3

InChI_3D 1S/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3/t16-,18+/m1/s1

AuxInfo 1/0/N:14,15,13,16,1,2,3,4,6,5,7,17,18,19,11,21,8,20,9,10,12,22,23,25,24,26,27,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11;;;;;;s14s15;s17s18;s16;s12s17s19;d11;d12;s20;s10s18;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;7.7766,9.2763,0;6.0526,6.2716,0;7.774,10.2762,0;7.4203,5.6413,0;6.4249,3.9066,0;7.9146,7.7766,0;5.1906,4.7693,0;3.4612,3.7647,0;6.9226,4.774,0;4.3259,4.267,0;6.9146,7.7739,0;6.0553,5.2716,0;8.644,8.7786,0;5.1852,6.7693,0;3.8236,5.1317,0;2.5965,3.2624,0;6.9119,8.7739,0;6.9173,6.7739,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.274,10.2776,0;7.274,10.2749,0;7.7726,10.7762,0;7.854,5.3925,0;6.9866,5.8902,0;7.6692,6.075,0;5.9913,4.1554,0;6.8586,3.6578,0;6.1761,3.4729,0;7.9159,7.2766,0;8.4146,7.778,0;7.9133,8.2766,0;5.4417,4.337,0;4.9394,5.2017,0;3.2101,4.197,0;3.7124,3.3324,0;7.3563,4.5251,0;4.5771,3.8347,0;6.4146,7.7726,0;4.0724,5.5654,0;

Duplicates CHEMBL107708_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.sdf

Formula	C₂₁H₂₇NO₆
MW	389.45
InChIKey	HBWFUIQMOICLQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.3356
PSA	85.3
MR	105.527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.05908
PM7_Total_Energy_ev	-4902.28073
PM7_Electronic_Energy_ev	-41860.89266
PM7_Dipole_Debye	1.62974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	398.65
PM7_COSMO_Volue_cubic_ang	485.45
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.7057301602441814
OPENEYE_Name	[(1~{R})-1-[[(2~{S})-2-hydroxy-3-(1-naphthyloxy)propyl]-isopropyl-carbamoyl]oxyethyl] acetate
SMILES	c1ccc2c(c1)cccc2OCC(CN(C(=O)OC(C)OC(=O)C)C(C)C)O
Canonical_SMILES	O[C@@H](CN(C(=O)O[C@@H](OC(=O)C)C)C(C)C)COc1cccc2c1cccc2
InChI	1/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3
InChI_3D	1S/C21H27NO6/c1-14(2)22(21(25)28-16(4)27-15(3)23)12-18(24)13-26-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14,16,18,24H,12-13H2,1-4H3/t16-,18+/m1/s1
AuxInfo	1/0/N:14,15,13,16,1,2,3,4,6,5,7,17,18,19,11,21,8,20,9,10,12,22,23,25,24,26,27,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s11;;;;;;s14s15;s17s18;s16;s12s17s19;d11;d12;s20;s10s18;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;7.7766,9.2763,0;6.0526,6.2716,0;7.774,10.2762,0;7.4203,5.6413,0;6.4249,3.9066,0;7.9146,7.7766,0;5.1906,4.7693,0;3.4612,3.7647,0;6.9226,4.774,0;4.3259,4.267,0;6.9146,7.7739,0;6.0553,5.2716,0;8.644,8.7786,0;5.1852,6.7693,0;3.8236,5.1317,0;2.5965,3.2624,0;6.9119,8.7739,0;6.9173,6.7739,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;8.274,10.2776,0;7.274,10.2749,0;7.7726,10.7762,0;7.854,5.3925,0;6.9866,5.8902,0;7.6692,6.075,0;5.9913,4.1554,0;6.8586,3.6578,0;6.1761,3.4729,0;7.9159,7.2766,0;8.4146,7.778,0;7.9133,8.2766,0;5.4417,4.337,0;4.9394,5.2017,0;3.2101,4.197,0;3.7124,3.3324,0;7.3563,4.5251,0;4.5771,3.8347,0;6.4146,7.7726,0;4.0724,5.5654,0;
Duplicates	CHEMBL107708_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107708_s0.sdf