CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34530_s0_p0 (11040)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey YOGZOJPVXCHKKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.315

PSA 29.54

MR 93.9465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.40759

PM7_Total_Energy_ev -3570.40946

PM7_Electronic_Energy_ev -29124.17592

PM7_Dipole_Debye 3.52231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 351.84

PM7_COSMO_Volue_cubic_ang 414.63

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.5654677708978326

OPENEYE_Name [(1~{R},2~{S})-2-(diethylamino)-1-phenyl-propyl] benzoate

SMILES c1ccc(cc1)C(=O)OC(c2ccccc2)C(C)N(CC)CC

Canonical_SMILES CCN([C@H]([C@@H](c1ccccc1)OC(=O)c1ccccc1)C)CC

InChI 1/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3

InChI_3D 1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/t16-,19-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,2,1,5,6,3,4,9,10,7,8,20,12,11,19,13,21,22,23/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15;s12;s16s19;s17s18s20;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-4.6264,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.1289,3.6429,0;-4.1289,5.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1237,3.6429,0;-3.1237,5.3779,0;0,2.0104,0;-2.616,4.5104,0;0,3.0104,0;1.866,6.5104,0;-1.5981,6.5104,0;1.134,4.5104,0;1,6.0104,0;-.7321,6.0104,0;-.866,4.5104,0;.134,4.5104,0;.134,5.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-5.1264,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3796,3.2103,0;-4.3796,5.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.875,3.2092,0;-2.875,5.8116,0;2.116,6.0774,0;2.299,6.7604,0;1.616,6.9434,0;-1.8481,6.0774,0;-1.3481,6.9434,0;-2.0311,6.7604,0;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;.75,6.4434,0;1.25,5.5774,0;-.4821,6.4434,0;-.9821,5.5774,0;-.866,5.0104,0;.134,4.0104,0;

Duplicates ChEBI34530_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	YOGZOJPVXCHKKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.315
PSA	29.54
MR	93.9465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.40759
PM7_Total_Energy_ev	-3570.40946
PM7_Electronic_Energy_ev	-29124.17592
PM7_Dipole_Debye	3.52231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	351.84
PM7_COSMO_Volue_cubic_ang	414.63
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.5654677708978326
OPENEYE_Name	[(1~{R},2~{S})-2-(diethylamino)-1-phenyl-propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OC(c2ccccc2)C(C)N(CC)CC
Canonical_SMILES	CCN([C@H]([C@@H](c1ccccc1)OC(=O)c1ccccc1)C)CC
InChI	1/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3
InChI_3D	1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/t16-,19-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,2,1,5,6,3,4,9,10,7,8,20,12,11,19,13,21,22,23/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;s14;s15;s12;s16s19;s17s18s20;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-4.6264,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-4.1289,3.6429,0;-4.1289,5.3779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1237,3.6429,0;-3.1237,5.3779,0;0,2.0104,0;-2.616,4.5104,0;0,3.0104,0;1.866,6.5104,0;-1.5981,6.5104,0;1.134,4.5104,0;1,6.0104,0;-.7321,6.0104,0;-.866,4.5104,0;.134,4.5104,0;.134,5.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-5.1264,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3796,3.2103,0;-4.3796,5.8105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.875,3.2092,0;-2.875,5.8116,0;2.116,6.0774,0;2.299,6.7604,0;1.616,6.9434,0;-1.8481,6.0774,0;-1.3481,6.9434,0;-2.0311,6.7604,0;1.134,4.0104,0;1.134,5.0104,0;1.634,4.5104,0;.75,6.4434,0;1.25,5.5774,0;-.4821,6.4434,0;-.9821,5.5774,0;-.866,5.0104,0;.134,4.0104,0;
Duplicates	ChEBI34530_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34530_s0_p0.sdf