CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183388_s0_p7 (98203)

Formula C₁₇H₂₆NO

MW 260.4

InChIKey IKKXRCRMSQZNLG-ZWBRFBSVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.9027

PSA 21.51

MR 85.8772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.8364

PM7_Total_Energy_ev -2914.83404

PM7_Electronic_Energy_ev -22663.29979

PM7_Dipole_Debye 8.30246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.249

PM7_LUMO_Energy_ev -3.953

PM7_COSMO_Area_square_ang 315.85

PM7_COSMO_Volue_cubic_ang 357.77

PM7_Electron_Affinity_ev 3.953

PM7_Ionization_Energy_ev 12.249

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -8.101

PM7_Electronigativity_ev 8.101

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 7.910583534233366

OPENEYE_Name (2~{S})-1-(3,4-dimethylphenyl)-2-pyrrolidin-1-ium-1-yl-pentan-1-one

SMILES c1cc(c(cc1C(=O)C(CCC)[NH+]2CCCC2)C)C

Canonical_SMILES CCC[C@@H](C(=O)c1ccc(c(c1)C)C)[NH+]1CCCC1

InChI 1/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/p+1/fC17H26NO/h18H/q+1

InChI_3D 1S/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,12,13,15,8,9,16,2,1,10,11,3,5,6,4,17,7,18,19/E:(5,6)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5;s6;;s14;s15;s7s16;s10s11s17;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.2502,5.5306,0;-1.4645,6.5074,0;.4457,5.8976,0;-.2989,5.2223,0;-.7199,7.1827,0;.239,6.8812,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.9342,8.1595,0;.9797,7.553,0;-2.8271,2.2408,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-1.6205,5.1947,0;-1.9408,6.6595,0;.9213,5.7434,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4226,8.0523,0;-.4458,8.2667,0;-1.0414,8.6479,0;1.3156,7.1827,0;.6438,7.9234,0;1.3501,7.889,0;-2.4918,1.8699,0;-3.1625,2.6116,0;-3.198,1.9054,0;-2.4208,3.2824,0;-1.7501,2.5407,0;-1.6791,3.9531,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI183388_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.sdf

Formula	C₁₇H₂₆NO
MW	260.4
InChIKey	IKKXRCRMSQZNLG-ZWBRFBSVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.9027
PSA	21.51
MR	85.8772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.8364
PM7_Total_Energy_ev	-2914.83404
PM7_Electronic_Energy_ev	-22663.29979
PM7_Dipole_Debye	8.30246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.249
PM7_LUMO_Energy_ev	-3.953
PM7_COSMO_Area_square_ang	315.85
PM7_COSMO_Volue_cubic_ang	357.77
PM7_Electron_Affinity_ev	3.953
PM7_Ionization_Energy_ev	12.249
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-8.101
PM7_Electronigativity_ev	8.101
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	7.910583534233366
OPENEYE_Name	(2~{S})-1-(3,4-dimethylphenyl)-2-pyrrolidin-1-ium-1-yl-pentan-1-one
SMILES	c1cc(c(cc1C(=O)C(CCC)[NH+]2CCCC2)C)C
Canonical_SMILES	CCC[C@@H](C(=O)c1ccc(c(c1)C)C)[NH+]1CCCC1
InChI	1/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/p+1/fC17H26NO/h18H/q+1
InChI_3D	1S/C17H25NO/c1-4-7-16(18-10-5-6-11-18)17(19)15-9-8-13(2)14(3)12-15/h8-9,12,16H,4-7,10-11H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,12,13,15,8,9,16,2,1,10,11,3,5,6,4,17,7,18,19/E:(5,6)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;s5;s6;;s14;s15;s7s16;s10s11s17;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:-1.2502,5.5306,0;-1.4645,6.5074,0;.4457,5.8976,0;-.2989,5.2223,0;-.7199,7.1827,0;.239,6.8812,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.9342,8.1595,0;.9797,7.553,0;-2.8271,2.2408,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-1.6205,5.1947,0;-1.9408,6.6595,0;.9213,5.7434,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4226,8.0523,0;-.4458,8.2667,0;-1.0414,8.6479,0;1.3156,7.1827,0;.6438,7.9234,0;1.3501,7.889,0;-2.4918,1.8699,0;-3.1625,2.6116,0;-3.198,1.9054,0;-2.4208,3.2824,0;-1.7501,2.5407,0;-1.6791,3.9531,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI183388_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183388_s0_p7.sdf