CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192320_s0_p7 (105956)

Formula C₁₄H₂₄N₂O

MW 236.36

InChIKey LHZWOGDJILLEFO-QBKFDEFJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 1.78

logP 2.0976

PSA 25.95

MR 78.3814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.08525

PM7_Total_Energy_ev -2694.92792

PM7_Electronic_Energy_ev -20482.85181

PM7_Dipole_Debye 3.18085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.929

PM7_LUMO_Energy_ev -8.3

PM7_COSMO_Area_square_ang 273.31

PM7_COSMO_Volue_cubic_ang 315.31

PM7_Electron_Affinity_ev 8.3

PM7_Ionization_Energy_ev 17.929

PM7_Energy_Gap_ev 9.629

PM7_Global_Hardness_ev 4.8145

PM7_Global_Softness_ev 0.2077058884619379

PM7_Chemical_Potential_ev -13.1145

PM7_Electronigativity_ev 13.1145

PM7_Back_Donation_Energy_ev -1.203625

PM7_Electrophilicity_ev 17.86167932807145

OPENEYE_Name (5~{R})-5-methyl-2,5-di(pyrrolidin-1-ium-1-yl)cyclopent-2-en-1-one

SMILES C1=C(C(=O)C(C1)(C)[NH+]2CCCC2)[NH+]3CCCC3

Canonical_SMILES O=C1C(=CC[C@@]1(C)[NH+]1CCCC1)[NH+]1CCCC1

InChI 1/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/p+2/fC14H24N2O/h15-16H/q+2

InChI_3D 1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/p+2/t14-/m1/s1

AuxInfo 1/1/N:14,5,6,7,8,1,4,9,10,11,12,2,3,13,15,16,17/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;;s7;s5;s6;s7;s8;s3s4;s13;s2s9s10;s11s12s13;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;/rC:-1.6688,2.735,0;-.673,2.8406,0;-.4685,3.8195,0;-2.0791,3.6488,0;;1.0015,0,0;1.1022,6.5462,0;1.31,5.5665,0;-.3065,.9518,0;1.3133,.9518,0;.1075,6.6486,0;.4436,5.064,0;-1.3334,4.3218,0;-2.6339,5.4929,0;.5008,1.5426,0;-.303,5.7362,0;.4449,4.2266,0;-1.918,2.3015,0;-2.3737,4.0528,0;-2.5115,3.3977,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5994,6.5987,0;1.1015,7.0462,0;1.5139,5.11,0;1.7854,5.7212,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2114,7.1376,0;-.3678,6.8039,0;.0722,4.7292,0;.738,4.6599,0;-2.2993,5.8644,0;-2.9685,5.1213,0;-3.0054,5.8275,0;.835,1.9145,0;-.7353,5.9874,0;

Duplicates ChEBI192320_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.sdf

Formula	C₁₄H₂₄N₂O
MW	236.36
InChIKey	LHZWOGDJILLEFO-QBKFDEFJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	1.78
logP	2.0976
PSA	25.95
MR	78.3814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.08525
PM7_Total_Energy_ev	-2694.92792
PM7_Electronic_Energy_ev	-20482.85181
PM7_Dipole_Debye	3.18085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.929
PM7_LUMO_Energy_ev	-8.3
PM7_COSMO_Area_square_ang	273.31
PM7_COSMO_Volue_cubic_ang	315.31
PM7_Electron_Affinity_ev	8.3
PM7_Ionization_Energy_ev	17.929
PM7_Energy_Gap_ev	9.629
PM7_Global_Hardness_ev	4.8145
PM7_Global_Softness_ev	0.2077058884619379
PM7_Chemical_Potential_ev	-13.1145
PM7_Electronigativity_ev	13.1145
PM7_Back_Donation_Energy_ev	-1.203625
PM7_Electrophilicity_ev	17.86167932807145
OPENEYE_Name	(5~{R})-5-methyl-2,5-di(pyrrolidin-1-ium-1-yl)cyclopent-2-en-1-one
SMILES	C1=C(C(=O)C(C1)(C)[NH+]2CCCC2)[NH+]3CCCC3
Canonical_SMILES	O=C1C(=CC[C@@]1(C)[NH+]1CCCC1)[NH+]1CCCC1
InChI	1/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/p+2/fC14H24N2O/h15-16H/q+2
InChI_3D	1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3/p+2/t14-/m1/s1
AuxInfo	1/1/N:14,5,6,7,8,1,4,9,10,11,12,2,3,13,15,16,17/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;;s7;s5;s6;s7;s8;s3s4;s13;s2s9s10;s11s12s13;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;/rC:-1.6688,2.735,0;-.673,2.8406,0;-.4685,3.8195,0;-2.0791,3.6488,0;;1.0015,0,0;1.1022,6.5462,0;1.31,5.5665,0;-.3065,.9518,0;1.3133,.9518,0;.1075,6.6486,0;.4436,5.064,0;-1.3334,4.3218,0;-2.6339,5.4929,0;.5008,1.5426,0;-.303,5.7362,0;.4449,4.2266,0;-1.918,2.3015,0;-2.3737,4.0528,0;-2.5115,3.3977,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5994,6.5987,0;1.1015,7.0462,0;1.5139,5.11,0;1.7854,5.7212,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2114,7.1376,0;-.3678,6.8039,0;.0722,4.7292,0;.738,4.6599,0;-2.2993,5.8644,0;-2.9685,5.1213,0;-3.0054,5.8275,0;.835,1.9145,0;-.7353,5.9874,0;
Duplicates	ChEBI192320_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192320_s0_p7.sdf