CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191253_p0 (105091)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey PYPJRLVCFAVWFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.1976

PSA 49.77

MR 99.5768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.19196

PM7_Total_Energy_ev -4015.32411

PM7_Electronic_Energy_ev -34247.41682

PM7_Dipole_Debye 2.70587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 361.37

PM7_COSMO_Volue_cubic_ang 450.76

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.1066792305917637

OPENEYE_Name 2-[ethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN(CC)CCC)O

Canonical_SMILES CCCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC

InChI 1/C21H27NO3/c1-3-15-22(4-2)16-17-25-20(23)21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3

InChI_3D 1S/C21H27NO3/c1-3-15-22(4-2)16-17-25-20(23)21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,20,11,12,13,21,22,23,24,25/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-6,5.4925,0;-5.5,1.1623,0;-5.5,4.6264,0;-5,2.0283,0;-5,3.7604,0;-3.5,2.8944,0;-2.5,2.8944,0;0,3.7604,0;-4.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.567,5.7425,0;-6.433,5.2425,0;-6.25,5.9255,0;-5.067,.9123,0;-5.933,1.4123,0;-5.75,.7293,0;-5.933,4.3764,0;-5.067,4.8764,0;-5.433,2.2783,0;-4.567,1.7783,0;-5.433,3.5104,0;-4.567,4.0104,0;-3.5,2.3944,0;-3.5,3.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;1.25,4.1934,0;

Duplicates ChEBI191253_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	PYPJRLVCFAVWFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.1976
PSA	49.77
MR	99.5768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.19196
PM7_Total_Energy_ev	-4015.32411
PM7_Electronic_Energy_ev	-34247.41682
PM7_Dipole_Debye	2.70587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	361.37
PM7_COSMO_Volue_cubic_ang	450.76
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.1066792305917637
OPENEYE_Name	2-[ethyl(propyl)amino]ethyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCCN(CC)CCC)O
Canonical_SMILES	CCCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC
InChI	1/C21H27NO3/c1-3-15-22(4-2)16-17-25-20(23)21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3
InChI_3D	1S/C21H27NO3/c1-3-15-22(4-2)16-17-25-20(23)21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,20,11,12,13,21,22,23,24,25/E:(5,6)(7,8,9,10)(11,12,13,14)(18,19)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-6,5.4925,0;-5.5,1.1623,0;-5.5,4.6264,0;-5,2.0283,0;-5,3.7604,0;-3.5,2.8944,0;-2.5,2.8944,0;0,3.7604,0;-4.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.567,5.7425,0;-6.433,5.2425,0;-6.25,5.9255,0;-5.067,.9123,0;-5.933,1.4123,0;-5.75,.7293,0;-5.933,4.3764,0;-5.067,4.8764,0;-5.433,2.2783,0;-4.567,1.7783,0;-5.433,3.5104,0;-4.567,4.0104,0;-3.5,2.3944,0;-3.5,3.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;1.25,4.1934,0;
Duplicates	ChEBI191253_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191253_p0.sdf