CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43666_p7 (13268)

Formula C₂₀H₂₂N₃O

MW 320.41

InChIKey JFHXVIXBGWKRGK-RZAKWBMHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 1.95908

PSA 71.74

MR 99.1041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.17969

PM7_Total_Energy_ev -3600.18816

PM7_Electronic_Energy_ev -29445.37318

PM7_Dipole_Debye 17.60668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.528

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 335.91

PM7_COSMO_Volue_cubic_ang 412

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 11.528

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.7365

PM7_Electronigativity_ev 7.7365

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 7.893107246472373

OPENEYE_Name [(1~{S})-2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]ammonium

SMILES C(#N)C1CCCN1C(=O)C(Cc2ccc(cc2)c3ccccc3)[NH3+]

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)[NH3+]

InChI 1/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/p+1/fC20H22N3O/h22H/q+1

InChI_3D 1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/p+1/t18-,19-/m0/s1

AuxInfo 1/1/N:2,3,4,15,5,6,16,9,10,7,8,17,19,1,13,11,12,18,20,14,21,23,22,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;;;s15;s15;s1s16;s13;s14s19;t1;s14s17s18;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;s23;s23;/rC:1.8142,1.8173,0;3.1336,9.1268,0;2.1336,9.1282,0;3.6374,8.263,0;1.6323,8.2569,0;3.1362,7.3917,0;.6323,6.5188,0;2.1362,5.6536,0;.1311,5.6475,0;1.635,4.7823,0;2.131,7.3842,0;1.6324,6.5174,0;.6298,4.7749,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;3.3829,9.5602,0;1.8835,9.5612,0;4.1374,8.2645,0;1.1323,8.2576,0;3.3881,6.9598,0;.3823,6.9518,0;2.6362,5.6551,0;-.3689,5.6482,0;1.8869,4.3504,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;-1.6677,3.7893,0;

Duplicates ChEBI43666_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.sdf

Formula	C₂₀H₂₂N₃O
MW	320.41
InChIKey	JFHXVIXBGWKRGK-RZAKWBMHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	1.95908
PSA	71.74
MR	99.1041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.17969
PM7_Total_Energy_ev	-3600.18816
PM7_Electronic_Energy_ev	-29445.37318
PM7_Dipole_Debye	17.60668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.528
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	335.91
PM7_COSMO_Volue_cubic_ang	412
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	11.528
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.7365
PM7_Electronigativity_ev	7.7365
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	7.893107246472373
OPENEYE_Name	[(1~{S})-2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]ammonium
SMILES	C(#N)C1CCCN1C(=O)C(Cc2ccc(cc2)c3ccccc3)[NH3+]
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)[NH3+]
InChI	1/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/p+1/fC20H22N3O/h22H/q+1
InChI_3D	1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/p+1/t18-,19-/m0/s1
AuxInfo	1/1/N:2,3,4,15,5,6,16,9,10,7,8,17,19,1,13,11,12,18,20,14,21,23,22,24/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;;;s15;s15;s1s16;s13;s14s19;t1;s14s17s18;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s23;s23;s23;/rC:1.8142,1.8173,0;3.1336,9.1268,0;2.1336,9.1282,0;3.6374,8.263,0;1.6323,8.2569,0;3.1362,7.3917,0;.6323,6.5188,0;2.1362,5.6536,0;.1311,5.6475,0;1.635,4.7823,0;2.131,7.3842,0;1.6324,6.5174,0;.6298,4.7749,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;-.3675,3.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-1.2343,3.54,0;1.3645,3.0439,0;3.3829,9.5602,0;1.8835,9.5612,0;4.1374,8.2645,0;1.1323,8.2576,0;3.3881,6.9598,0;.3823,6.9518,0;2.6362,5.6551,0;-.3689,5.6482,0;1.8869,4.3504,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;-.985,3.9733,0;-1.4836,3.1066,0;-1.6677,3.7893,0;
Duplicates	ChEBI43666_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43666_p7.sdf