CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107345_s0_p0 (7832)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey JGLQXORGAMZOJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.674

PSA 61.72

MR 80.4615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.31188

PM7_Total_Energy_ev -3320.24718

PM7_Electronic_Energy_ev -23821.11162

PM7_Dipole_Debye 2.88988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 314.08

PM7_COSMO_Volue_cubic_ang 349.44

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 2.7086797258856996

OPENEYE_Name 8-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-ol

SMILES c1cc2cccc(c2c(c1)O)OCC(CNC(C)C)O

Canonical_SMILES O[C@@H](COc1cccc2c1c(O)ccc2)CNC(C)C

InChI 1/C16H21NO3/c1-11(2)17-9-13(18)10-20-15-8-4-6-12-5-3-7-14(19)16(12)15/h3-8,11,13,17-19H,9-10H2,1-2H3

InChI_3D 1S/C16H21NO3/c1-11(2)17-9-13(18)10-20-15-8-4-6-12-5-3-7-14(19)16(12)15/h3-8,11,13,17-19H,9-10H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,13,14,15,7,16,9,10,8,17,19,18,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8679,2.5135,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;.4349,2.7635,0;4.0744,4.8154,0;

Duplicates CHEMBL107345_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	JGLQXORGAMZOJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.674
PSA	61.72
MR	80.4615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.31188
PM7_Total_Energy_ev	-3320.24718
PM7_Electronic_Energy_ev	-23821.11162
PM7_Dipole_Debye	2.88988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	314.08
PM7_COSMO_Volue_cubic_ang	349.44
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	2.7086797258856996
OPENEYE_Name	8-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]naphthalen-1-ol
SMILES	c1cc2cccc(c2c(c1)O)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1cccc2c1c(O)ccc2)CNC(C)C
InChI	1/C16H21NO3/c1-11(2)17-9-13(18)10-20-15-8-4-6-12-5-3-7-14(19)16(12)15/h3-8,11,13,17-19H,9-10H2,1-2H3
InChI_3D	1S/C16H21NO3/c1-11(2)17-9-13(18)10-20-15-8-4-6-12-5-3-7-14(19)16(12)15/h3-8,11,13,17-19H,9-10H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,13,14,15,7,16,9,10,8,17,19,18,20/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;;;;s11s12;s13s14;s13s15;s9;s16;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;7.4223,4.8913,0;6.4269,3.1566,0;5.1926,4.0193,0;3.4632,3.0147,0;6.9246,4.024,0;4.3279,3.517,0;6.0573,4.5216,0;.8679,2.5135,0;3.8256,4.3817,0;2.5985,2.5124,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9064,1.258,0;7.856,4.6425,0;6.9886,5.1402,0;7.6712,5.325,0;5.9933,3.4054,0;6.8606,2.9078,0;6.1781,2.7229,0;5.4437,3.587,0;4.9414,4.4517,0;3.2121,3.4471,0;3.7144,2.5824,0;7.3583,3.7751,0;4.5791,3.0847,0;6.0559,5.0216,0;.4349,2.7635,0;4.0744,4.8154,0;
Duplicates	CHEMBL107345_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107345_s0_p0.sdf