CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7851_p0 (3502)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey RSDOPYMFZBJHRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 0.5838

PSA 23.55

MR 67.554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.67122

PM7_Total_Energy_ev -2383.30734

PM7_Electronic_Energy_ev -14902.08193

PM7_Dipole_Debye 4.53787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev 1.173

PM7_COSMO_Area_square_ang 260.64

PM7_COSMO_Volue_cubic_ang 271.74

PM7_Electron_Affinity_ev -1.173

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 10.142

PM7_Global_Hardness_ev 5.071

PM7_Global_Softness_ev 0.19719976336028397

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -1.26775

PM7_Electrophilicity_ev 1.498166436600276

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

SMILES C(#CCN1CCCC1)CN2C(=O)CCC2

Canonical_SMILES O=C1CCCN1CC#CCN1CCCC1

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

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

AuxInfo 1/0/N:6,7,2,1,5,4,9,10,12,11,8,3,14,13,15/E:(1,2)(7,8)/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;.994,8.0852,0;-.0075,8.0852,0;1.3133,.9518,0;1.3005,7.1334,0;-.3193,7.1334,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.9421,8.5825,0;1.4832,8.1883,0;-.4964,8.1899,0;.0451,8.5824,0;1.5638,1.3845,0;1.7697,.7476,0;1.7574,7.3365,0;1.5511,6.7007,0;-.5698,6.7006,0;-.7758,7.3376,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;

Duplicates ChEBI7851_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	RSDOPYMFZBJHRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	0.5838
PSA	23.55
MR	67.554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.67122
PM7_Total_Energy_ev	-2383.30734
PM7_Electronic_Energy_ev	-14902.08193
PM7_Dipole_Debye	4.53787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	1.173
PM7_COSMO_Area_square_ang	260.64
PM7_COSMO_Volue_cubic_ang	271.74
PM7_Electron_Affinity_ev	-1.173
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	10.142
PM7_Global_Hardness_ev	5.071
PM7_Global_Softness_ev	0.19719976336028397
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-1.26775
PM7_Electrophilicity_ev	1.498166436600276
OPENEYE_Name	1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILES	C(#CCN1CCCC1)CN2C(=O)CCC2
Canonical_SMILES	O=C1CCCN1CC#CCN1CCCC1
InChI	1/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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
AuxInfo	1/0/N:6,7,2,1,5,4,9,10,12,11,8,3,14,13,15/E:(1,2)(7,8)/rA:33nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/rC:.4977,3.5426,0;.4962,4.5426,0;-.3065,.9518,0;;1.0015,0,0;.994,8.0852,0;-.0075,8.0852,0;1.3133,.9518,0;1.3005,7.1334,0;-.3193,7.1334,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;.4932,6.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.9421,8.5825,0;1.4832,8.1883,0;-.4964,8.1899,0;.0451,8.5824,0;1.5638,1.3845,0;1.7697,.7476,0;1.7574,7.3365,0;1.5511,6.7007,0;-.5698,6.7006,0;-.7758,7.3376,0;.9993,2.5434,0;-.0007,2.5418,0;-.0053,5.5418,0;.9947,5.5434,0;
Duplicates	ChEBI7851_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7851_p0.sdf