CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27920_p7 (7917)

Formula C₁₃H₂₆N₂O

MW 226.36

InChIKey ZEBIACKKLGVLFZ-XXAVRMOGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.8283

PSA 25.95

MR 76.1244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.47293

PM7_Total_Energy_ev -2600.86573

PM7_Electronic_Energy_ev -18936.10866

PM7_Dipole_Debye 6.53363

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.913

PM7_LUMO_Energy_ev -6.085

PM7_COSMO_Area_square_ang 286.06

PM7_COSMO_Volue_cubic_ang 318.25

PM7_Electron_Affinity_ev 6.085

PM7_Ionization_Energy_ev 16.913

PM7_Energy_Gap_ev 10.828

PM7_Global_Hardness_ev 5.414

PM7_Global_Softness_ev 0.1847063169560399

PM7_Chemical_Potential_ev -11.499

PM7_Electronigativity_ev 11.499

PM7_Back_Donation_Energy_ev -1.3535

PM7_Electrophilicity_ev 12.211581178426302

OPENEYE_Name 1-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]-3-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]propan-2-one

SMILES C(=O)(CC1CCC[NH+]1C)CC2CCC[NH+]2C

Canonical_SMILES O=C(C[C@@H]1CCC[N@H+]1C)C[C@H]1CCC[N@@H+]1C

InChI 1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/fC13H26N2O/h14-15H/q+2

InChI_3D 1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+

AuxInfo 1/1/N:10,11,2,3,4,5,6,7,12,13,8,9,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:42cCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;;;s1s8;s1s9;s6s8s10;s7s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:2.6908,3.3319,0;;6.9232,3.9873,0;1.0015,0,0;6.4206,3.121,0;-.3065,.9518,0;6.2537,4.73,0;1.3133,.9518,0;5.4408,3.329,0;-.673,2.8406,0;4.8039,5.9949,0;2.1899,2.4664,0;3.6908,3.3308,0;.5008,1.5426,0;5.3376,4.3282,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;7.3273,3.6929,0;7.2579,4.3587,0;1.4904,-.1047,0;.9488,-.4972,0;6.2658,2.6456,0;6.8771,2.917,0;-.7634,.7487,0;-.5571,1.3845,0;6.6587,5.0233,0;6.0053,5.1639,0;1.7697,.7476,0;5.3884,2.8317,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;5.2801,6.1474,0;4.6515,6.4711,0;4.3277,5.8424,0;2.6227,2.216,0;1.7572,2.7169,0;3.6903,2.8308,0;3.6914,3.8308,0;.835,1.9145,0;4.8482,4.2258,0;

Duplicates ChEBI27920_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.sdf

Formula	C₁₃H₂₆N₂O
MW	226.36
InChIKey	ZEBIACKKLGVLFZ-XXAVRMOGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.8283
PSA	25.95
MR	76.1244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.47293
PM7_Total_Energy_ev	-2600.86573
PM7_Electronic_Energy_ev	-18936.10866
PM7_Dipole_Debye	6.53363
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.913
PM7_LUMO_Energy_ev	-6.085
PM7_COSMO_Area_square_ang	286.06
PM7_COSMO_Volue_cubic_ang	318.25
PM7_Electron_Affinity_ev	6.085
PM7_Ionization_Energy_ev	16.913
PM7_Energy_Gap_ev	10.828
PM7_Global_Hardness_ev	5.414
PM7_Global_Softness_ev	0.1847063169560399
PM7_Chemical_Potential_ev	-11.499
PM7_Electronigativity_ev	11.499
PM7_Back_Donation_Energy_ev	-1.3535
PM7_Electrophilicity_ev	12.211581178426302
OPENEYE_Name	1-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]-3-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]propan-2-one
SMILES	C(=O)(CC1CCC[NH+]1C)CC2CCC[NH+]2C
Canonical_SMILES	O=C(C[C@@H]1CCC[N@H+]1C)C[C@H]1CCC[N@@H+]1C
InChI	1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/fC13H26N2O/h14-15H/q+2
InChI_3D	1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+
AuxInfo	1/1/N:10,11,2,3,4,5,6,7,12,13,8,9,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:42cCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;;;s1s8;s1s9;s6s8s10;s7s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:2.6908,3.3319,0;;6.9232,3.9873,0;1.0015,0,0;6.4206,3.121,0;-.3065,.9518,0;6.2537,4.73,0;1.3133,.9518,0;5.4408,3.329,0;-.673,2.8406,0;4.8039,5.9949,0;2.1899,2.4664,0;3.6908,3.3308,0;.5008,1.5426,0;5.3376,4.3282,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;7.3273,3.6929,0;7.2579,4.3587,0;1.4904,-.1047,0;.9488,-.4972,0;6.2658,2.6456,0;6.8771,2.917,0;-.7634,.7487,0;-.5571,1.3845,0;6.6587,5.0233,0;6.0053,5.1639,0;1.7697,.7476,0;5.3884,2.8317,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;5.2801,6.1474,0;4.6515,6.4711,0;4.3277,5.8424,0;2.6227,2.216,0;1.7572,2.7169,0;3.6903,2.8308,0;3.6914,3.8308,0;.835,1.9145,0;4.8482,4.2258,0;
Duplicates	ChEBI27920_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p7.sdf