CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187586_s0_p0 (101996)

Formula C₂₂H₂₉NO₃

MW 355.48

InChIKey BITQQTVXMZTDLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.9811

PSA 49.77

MR 105.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.11359

PM7_Total_Energy_ev -4165.53866

PM7_Electronic_Energy_ev -37528.27842

PM7_Dipole_Debye 2.60846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 371.37

PM7_COSMO_Volue_cubic_ang 467.11

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.080656801449106

OPENEYE_Name [(1~{R},2~{R})-3-(dimethylamino)-1-[(2-hydroxyphenyl)methyl]-2-methyl-1-phenyl-propyl] propanoate

SMILES c1ccc(cc1)C(Cc2ccccc2O)(C(C)CN(C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@@](c1ccccc1)([C@@H](CN(C)C)C)Cc1ccccc1O

InChI 1/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3

InChI_3D 1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/t17-,22-/m1/s1

AuxInfo 1/0/N:14,15,16,17,19,1,2,3,4,5,8,6,7,9,18,20,21,11,10,12,13,22,23,25,24,26/E:(3,4)(7,8)(12,13)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;;s11;s13s14;;s15s20;s10s18s21;s16s17s20;d13;s12;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2501,2.1383,0;-4.7551,3.0015,0;-.8675,1.5027,0;.8675,1.5027,0;-3.25,2.1384,0;-4.2551,3.8735,0;0,2.0104,0;-2.75,3.0104,0;-3.25,3.8824,0;-.866,4.5104,0;-.866,6.5104,0;1,4.0104,0;3.5,3.8764,0;3.5,2.1444,0;-1,3.0104,0;-.866,5.5104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3,3.0104,0;-1.7321,4.0104,0;-2.7526,4.7499,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4988,1.7046,0;-5.2551,2.9993,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9994,1.7058,0;-4.5077,4.305,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.5,4.0104,0;1.5,4.0104,0;1,4.5104,0;3.067,4.1264,0;3.933,3.6264,0;3.75,4.3094,0;3.933,2.3944,0;3.067,1.8944,0;3.75,1.7114,0;-1,3.5104,0;-1,2.5104,0;-1.366,5.5104,0;-.366,5.5104,0;2,3.5104,0;2,2.5104,0;1,2.5104,0;-3.0038,5.1821,0;

Duplicates ChEBI187586_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.sdf

Formula	C₂₂H₂₉NO₃
MW	355.48
InChIKey	BITQQTVXMZTDLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.9811
PSA	49.77
MR	105.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.11359
PM7_Total_Energy_ev	-4165.53866
PM7_Electronic_Energy_ev	-37528.27842
PM7_Dipole_Debye	2.60846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	371.37
PM7_COSMO_Volue_cubic_ang	467.11
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.080656801449106
OPENEYE_Name	[(1~{R},2~{R})-3-(dimethylamino)-1-[(2-hydroxyphenyl)methyl]-2-methyl-1-phenyl-propyl] propanoate
SMILES	c1ccc(cc1)C(Cc2ccccc2O)(C(C)CN(C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@](c1ccccc1)([C@@H](CN(C)C)C)Cc1ccccc1O
InChI	1/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3
InChI_3D	1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/t17-,22-/m1/s1
AuxInfo	1/0/N:14,15,16,17,19,1,2,3,4,5,8,6,7,9,18,20,21,11,10,12,13,22,23,25,24,26/E:(3,4)(7,8)(12,13)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;;s11;s13s14;;s15s20;s10s18s21;s16s17s20;d13;s12;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2501,2.1383,0;-4.7551,3.0015,0;-.8675,1.5027,0;.8675,1.5027,0;-3.25,2.1384,0;-4.2551,3.8735,0;0,2.0104,0;-2.75,3.0104,0;-3.25,3.8824,0;-.866,4.5104,0;-.866,6.5104,0;1,4.0104,0;3.5,3.8764,0;3.5,2.1444,0;-1,3.0104,0;-.866,5.5104,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3,3.0104,0;-1.7321,4.0104,0;-2.7526,4.7499,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4988,1.7046,0;-5.2551,2.9993,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9994,1.7058,0;-4.5077,4.305,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.5,4.0104,0;1.5,4.0104,0;1,4.5104,0;3.067,4.1264,0;3.933,3.6264,0;3.75,4.3094,0;3.933,2.3944,0;3.067,1.8944,0;3.75,1.7114,0;-1,3.5104,0;-1,2.5104,0;-1.366,5.5104,0;-.366,5.5104,0;2,3.5104,0;2,2.5104,0;1,2.5104,0;-3.0038,5.1821,0;
Duplicates	ChEBI187586_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p0.sdf