CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192139_s0_p7 (105801)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey INTCGJHAECYOBW-DMFJMUDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 1.8975

PSA 24.67

MR 89.9355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.57361

PM7_Total_Energy_ev -3159.69434

PM7_Electronic_Energy_ev -26033.89711

PM7_Dipole_Debye 15.9266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.697

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 320.16

PM7_COSMO_Volue_cubic_ang 391.72

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 11.697

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -7.7405

PM7_Electronigativity_ev 7.7405

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 7.571760425881461

OPENEYE_Name [(2~{R},3~{R})-3-hydroxy-2-methyl-3,4-diphenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)(C(C)C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H]([C@@](c1ccccc1)(Cc1ccccc1)O)C)C

InChI 1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/p+1/fC19H26NO/h20H/q+1

InChI_3D 1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/p+1/t16-,19-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,17,18,11,12,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s13s17;s12s16s18;s14s15s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;s20;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;1,5.0104,0;3,5.0104,0;4,4.0104,0;0,3.0104,0;2,4.0104,0;1,4.0104,0;0,4.0104,0;3,4.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;2.5,5.0104,0;3.5,5.0104,0;3,5.5104,0;4,4.5104,0;4,3.5104,0;4.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;2,4.5104,0;2,3.5104,0;1,3.5104,0;-.433,5.2604,0;3,3.5104,0;

Duplicates ChEBI192139_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	INTCGJHAECYOBW-DMFJMUDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	1.8975
PSA	24.67
MR	89.9355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.57361
PM7_Total_Energy_ev	-3159.69434
PM7_Electronic_Energy_ev	-26033.89711
PM7_Dipole_Debye	15.9266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.697
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	320.16
PM7_COSMO_Volue_cubic_ang	391.72
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	11.697
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-7.7405
PM7_Electronigativity_ev	7.7405
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	7.571760425881461
OPENEYE_Name	[(2~{R},3~{R})-3-hydroxy-2-methyl-3,4-diphenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)(C(C)C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H]([C@@](c1ccccc1)(Cc1ccccc1)O)C)C
InChI	1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/p+1/fC19H26NO/h20H/q+1
InChI_3D	1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/p+1/t16-,19-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,17,18,11,12,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s13s17;s12s16s18;s14s15s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;s20;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;1,5.0104,0;3,5.0104,0;4,4.0104,0;0,3.0104,0;2,4.0104,0;1,4.0104,0;0,4.0104,0;3,4.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;2.5,5.0104,0;3.5,5.0104,0;3,5.5104,0;4,4.5104,0;4,3.5104,0;4.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;2,4.5104,0;2,3.5104,0;1,3.5104,0;-.433,5.2604,0;3,3.5104,0;
Duplicates	ChEBI192139_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p7.sdf