CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180548_s0_p7 (96361)

Formula C₁₃H₁₈NO

MW 204.29

InChIKey KPUJAQRFIJAORQ-CJAHHFBONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

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 2.65

logP 2.5057

PSA 21.51

MR 66.3312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.19262

PM7_Total_Energy_ev -2314.62774

PM7_Electronic_Energy_ev -15299.61577

PM7_Dipole_Debye 7.28253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.92

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 247.59

PM7_COSMO_Volue_cubic_ang 270.51

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 12.92

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -8.524

PM7_Electronigativity_ev 8.524

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 8.26416924476797

OPENEYE_Name (2~{S})-1-phenyl-2-pyrrolidin-1-ium-1-yl-propan-1-one

SMILES c1ccc(cc1)C(=O)C(C)[NH+]2CCCC2

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)[NH+]1CCCC1

InChI 1/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/p+1/fC13H18NO/h14H/q+1

InChI_3D 1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:12,1,2,3,8,9,4,5,10,11,13,6,7,14,15/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s7s12;s10s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:-.7211,7.1878,0;-1.4648,6.5192,0;.2315,6.8836,0;-1.2536,5.5364,0;.4427,5.9008,0;-.2989,5.2223,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.8261,7.6767,0;-1.9404,6.6734,0;.6019,7.2195,0;-1.6255,5.2022,0;.919,5.7488,0;.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;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI180548_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.sdf

Formula	C₁₃H₁₈NO
MW	204.29
InChIKey	KPUJAQRFIJAORQ-CJAHHFBONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
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	2.65
logP	2.5057
PSA	21.51
MR	66.3312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.19262
PM7_Total_Energy_ev	-2314.62774
PM7_Electronic_Energy_ev	-15299.61577
PM7_Dipole_Debye	7.28253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.92
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	247.59
PM7_COSMO_Volue_cubic_ang	270.51
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	12.92
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-8.524
PM7_Electronigativity_ev	8.524
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	8.26416924476797
OPENEYE_Name	(2~{S})-1-phenyl-2-pyrrolidin-1-ium-1-yl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C)[NH+]2CCCC2
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)[NH+]1CCCC1
InChI	1/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/p+1/fC13H18NO/h14H/q+1
InChI_3D	1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:12,1,2,3,8,9,4,5,10,11,13,6,7,14,15/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s7s12;s10s11s13;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;/rC:-.7211,7.1878,0;-1.4648,6.5192,0;.2315,6.8836,0;-1.2536,5.5364,0;.4427,5.9008,0;-.2989,5.2223,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.8261,7.6767,0;-1.9404,6.6734,0;.6019,7.2195,0;-1.6255,5.2022,0;.919,5.7488,0;.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;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI180548_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180548_s0_p7.sdf