CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179451_s0_p7 (95448)

Formula C₉H₁₈NO

MW 156.25

InChIKey URXJQXJRZXGXTQ-KXBMQJCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

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 1.44

logP 1.6019

PSA 21.51

MR 51.2367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.01712

PM7_Total_Energy_ev -1823.91585

PM7_Electronic_Energy_ev -11007.05114

PM7_Dipole_Debye 4.8342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.326

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 207.81

PM7_COSMO_Volue_cubic_ang 217.75

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 14.326

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -9.171

PM7_Electronigativity_ev 9.171

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 8.157831328806983

OPENEYE_Name (2~{S})-2-pyrrolidin-1-ium-1-ylpentan-3-one

SMILES C(=O)(CC)C(C)[NH+]1CCCC1

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

InChI 1/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/p+1/fC9H18NO/h10H/q+1

InChI_3D 1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:6,7,8,2,3,4,5,9,1,10,11/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1s6;s1s7;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3514,5.4667,0;-1.3437,3.5823,0;-.1413,4.489,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.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;.1375,5.5717,0;-.8402,5.3617,0;-.4564,5.9555,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.3475,4.594,0;-.6302,4.384,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI179451_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.sdf

Formula	C₉H₁₈NO
MW	156.25
InChIKey	URXJQXJRZXGXTQ-KXBMQJCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
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	1.44
logP	1.6019
PSA	21.51
MR	51.2367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.01712
PM7_Total_Energy_ev	-1823.91585
PM7_Electronic_Energy_ev	-11007.05114
PM7_Dipole_Debye	4.8342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.326
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	207.81
PM7_COSMO_Volue_cubic_ang	217.75
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	14.326
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-9.171
PM7_Electronigativity_ev	9.171
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	8.157831328806983
OPENEYE_Name	(2~{S})-2-pyrrolidin-1-ium-1-ylpentan-3-one
SMILES	C(=O)(CC)C(C)[NH+]1CCCC1
Canonical_SMILES	CCC(=O)[C@@H]([NH+]1CCCC1)C
InChI	1/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/p+1/fC9H18NO/h10H/q+1
InChI_3D	1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,7,8,2,3,4,5,9,1,10,11/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1s6;s1s7;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3514,5.4667,0;-1.3437,3.5823,0;-.1413,4.489,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.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;.1375,5.5717,0;-.8402,5.3617,0;-.4564,5.9555,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.3475,4.594,0;-.6302,4.384,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI179451_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p7.sdf