CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100680 (724)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey WDPZUTAJFRYNHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.2237

PSA 69.56

MR 79.2822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.70079

PM7_Total_Energy_ev -3266.38352

PM7_Electronic_Energy_ev -22299.00326

PM7_Dipole_Debye 3.17951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.668

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 302.04

PM7_COSMO_Volue_cubic_ang 328.07

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 7.668

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 2.5696312418584455

OPENEYE_Name [2,4-dihydroxy-3-(propylamino)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(c(c2O)NCCC)O

Canonical_SMILES CCCNc1c(O)ccc(c1O)C(=O)c1ccccc1

InChI 1/C16H17NO3/c1-2-10-17-14-13(18)9-8-12(16(14)20)15(19)11-6-4-3-5-7-11/h3-9,17-18,20H,2,10H2,1H3

InChI_3D 1S/C16H17NO3/c1-2-10-17-14-13(18)9-8-12(16(14)20)15(19)11-6-4-3-5-7-11/h3-9,17-18,20H,2,10H2,1H3

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,7,16,8,9,11,10,13,12,17,19,18,20/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s8s9;;s14;s15;s10s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;.8453,8.2757,0;-.0177,7.7706,0;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;1.0979,7.8441,0;.5928,8.7072,0;1.2769,8.5282,0;-.2703,8.2021,0;.2348,7.339,0;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;-3.4774,6.2514,0;.4352,5.5194,0;

Duplicates CHEMBL100680

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	WDPZUTAJFRYNHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.2237
PSA	69.56
MR	79.2822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.70079
PM7_Total_Energy_ev	-3266.38352
PM7_Electronic_Energy_ev	-22299.00326
PM7_Dipole_Debye	3.17951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.668
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	302.04
PM7_COSMO_Volue_cubic_ang	328.07
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	7.668
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	2.5696312418584455
OPENEYE_Name	[2,4-dihydroxy-3-(propylamino)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(c(c2O)NCCC)O
Canonical_SMILES	CCCNc1c(O)ccc(c1O)C(=O)c1ccccc1
InChI	1/C16H17NO3/c1-2-10-17-14-13(18)9-8-12(16(14)20)15(19)11-6-4-3-5-7-11/h3-9,17-18,20H,2,10H2,1H3
InChI_3D	1S/C16H17NO3/c1-2-10-17-14-13(18)9-8-12(16(14)20)15(19)11-6-4-3-5-7-11/h3-9,17-18,20H,2,10H2,1H3
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,7,16,8,9,11,10,13,12,17,19,18,20/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s8s9;;s14;s15;s10s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;0,2.0104,0;-.866,4.2604,0;-1.738,5.7604,0;-2.607,5.2552,0;-.8631,5.2655,0;0,3.7604,0;.8453,8.2757,0;-.0177,7.7706,0;-.8808,7.2655,0;-1.7439,6.7604,0;.866,4.2604,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;1.0979,7.8441,0;.5928,8.7072,0;1.2769,8.5282,0;-.2703,8.2021,0;.2348,7.339,0;-1.1333,7.697,0;-.6282,6.8339,0;-2.1783,7.0078,0;-3.4774,6.2514,0;.4352,5.5194,0;
Duplicates	CHEMBL100680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100680.sdf