CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7851_p7 (3503)

Formula C₁₂H₁₉N₂O

MW 207.29

InChIKey RSDOPYMFZBJHRL-XGRVPOSBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.798

PSA 24.75

MR 68.5167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.19904

PM7_Total_Energy_ev -2390.85083

PM7_Electronic_Energy_ev -16165.64734

PM7_Dipole_Debye 3.28991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.734

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 245.79

PM7_COSMO_Volue_cubic_ang 272.68

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 12.734

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -8.1005

PM7_Electronigativity_ev 8.1005

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 7.08083524873206

OPENEYE_Name 1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one

SMILES C(#CC[NH+]1CCCC1)CN2C(=O)CCC2

Canonical_SMILES O=C1CCCN1CC#CC[NH+]1CCCC1

InChI 1/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1/fC12H19N2O/h13H/q+1

InChI_3D 1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1

AuxInfo 1/1/N:6,7,2,1,5,4,9,10,12,11,8,3,14,13,15/E:(1,2)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s4;;s6;s5;s6;s7;s1;s2;s3s8s11;s9s10s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.8969,8.103,0;1.1531,8.7736,0;1.3133,.9518,0;1.4872,7.1908,0;.2842,8.2754,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.492,7.2926,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.1914,8.507,0;2.3293,7.8519,0;.8601,9.1788,0;1.5251,9.1076,0;1.5638,1.3845,0;1.7697,.7476,0;1.9625,7.0357,0;1.3836,6.7017,0;-.1916,8.1217,0;.0819,8.7327,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;-.0052,7.2402,0;

Duplicates ChEBI7851_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.sdf

Formula	C₁₂H₁₉N₂O
MW	207.29
InChIKey	RSDOPYMFZBJHRL-XGRVPOSBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.798
PSA	24.75
MR	68.5167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.19904
PM7_Total_Energy_ev	-2390.85083
PM7_Electronic_Energy_ev	-16165.64734
PM7_Dipole_Debye	3.28991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.734
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	245.79
PM7_COSMO_Volue_cubic_ang	272.68
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	12.734
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-8.1005
PM7_Electronigativity_ev	8.1005
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	7.08083524873206
OPENEYE_Name	1-(4-pyrrolidin-1-ium-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CC[NH+]1CCCC1)CN2C(=O)CCC2
Canonical_SMILES	O=C1CCCN1CC#CC[NH+]1CCCC1
InChI	1/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1/fC12H19N2O/h13H/q+1
InChI_3D	1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1
AuxInfo	1/1/N:6,7,2,1,5,4,9,10,12,11,8,3,14,13,15/E:(1,2)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s4;;s6;s5;s6;s7;s1;s2;s3s8s11;s9s10s12;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;1.8969,8.103,0;1.1531,8.7736,0;1.3133,.9518,0;1.4872,7.1908,0;.2842,8.2754,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.492,7.2926,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.1914,8.507,0;2.3293,7.8519,0;.8601,9.1788,0;1.5251,9.1076,0;1.5638,1.3845,0;1.7697,.7476,0;1.9625,7.0357,0;1.3836,6.7017,0;-.1916,8.1217,0;.0819,8.7327,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;-.0052,7.2402,0;
Duplicates	ChEBI7851_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p7.sdf