CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101814_p0 (1948)

Formula C₁₉H₃₁NO₃

MW 321.46

InChIKey RYYJCPQBMBOQBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.5448

PSA 83.55

MR 94.7415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.85388

PM7_Total_Energy_ev -3825.06677

PM7_Electronic_Energy_ev -28266.45616

PM7_Dipole_Debye 5.16568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 398.1

PM7_COSMO_Volue_cubic_ang 442.14

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 2.7928520837832003

OPENEYE_Name 1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one

SMILES c1cc(ccc1C(=O)CCCCCCC)CCC(CO)(CO)N

Canonical_SMILES CCCCCCCC(=O)c1ccc(cc1)CCC(CO)(CO)N

InChI 1/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3

InChI_3D 1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3

AuxInfo 1/0/N:8,11,14,16,15,13,10,3,4,1,2,9,12,17,18,6,5,7,19,20,22,23,21/E:(8,9)(10,11)(14,15)(21,22)/rA:54nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;d7;s17;s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,-4.5,0;0,3.0104,0;.866,-1.5,0;5.1962,-4,0;0,4.0104,0;1.7321,-2,0;4.3301,-3.5,0;2.5981,-2.5,0;3.4641,-3,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-.866,-1.5,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,-4.933,0;6.3122,-4.067,0;6.4952,-4.75,0;-.5,3.0104,0;.5,3.0104,0;.616,-1.933,0;1.116,-1.067,0;4.9462,-4.433,0;5.4462,-3.567,0;-.5,4.0104,0;.5,4.0104,0;1.9821,-1.567,0;1.4821,-2.433,0;4.0801,-3.933,0;4.5801,-3.067,0;2.8481,-2.067,0;2.3481,-2.933,0;3.2141,-3.433,0;3.7141,-2.567,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-2.25,4.5774,0;2.25,5.4434,0;

Duplicates CHEMBL101814_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.sdf

Formula	C₁₉H₃₁NO₃
MW	321.46
InChIKey	RYYJCPQBMBOQBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.5448
PSA	83.55
MR	94.7415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.85388
PM7_Total_Energy_ev	-3825.06677
PM7_Electronic_Energy_ev	-28266.45616
PM7_Dipole_Debye	5.16568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	398.1
PM7_COSMO_Volue_cubic_ang	442.14
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	2.7928520837832003
OPENEYE_Name	1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
SMILES	c1cc(ccc1C(=O)CCCCCCC)CCC(CO)(CO)N
Canonical_SMILES	CCCCCCCC(=O)c1ccc(cc1)CCC(CO)(CO)N
InChI	1/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3
InChI_3D	1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3
AuxInfo	1/0/N:8,11,14,16,15,13,10,3,4,1,2,9,12,17,18,6,5,7,19,20,22,23,21/E:(8,9)(10,11)(14,15)(21,22)/rA:54nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;d7;s17;s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,-4.5,0;0,3.0104,0;.866,-1.5,0;5.1962,-4,0;0,4.0104,0;1.7321,-2,0;4.3301,-3.5,0;2.5981,-2.5,0;3.4641,-3,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-.866,-1.5,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,-4.933,0;6.3122,-4.067,0;6.4952,-4.75,0;-.5,3.0104,0;.5,3.0104,0;.616,-1.933,0;1.116,-1.067,0;4.9462,-4.433,0;5.4462,-3.567,0;-.5,4.0104,0;.5,4.0104,0;1.9821,-1.567,0;1.4821,-2.433,0;4.0801,-3.933,0;4.5801,-3.067,0;2.8481,-2.067,0;2.3481,-2.933,0;3.2141,-3.433,0;3.7141,-2.567,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.433,6.2604,0;.433,6.2604,0;-2.25,4.5774,0;2.25,5.4434,0;
Duplicates	CHEMBL101814_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p0.sdf