CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179450_s0_p0 (95445)

Formula C₉H₁₇NO

MW 155.24

InChIKey RDPXXKUWQXFOHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.3877

PSA 20.31

MR 50.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.64124

PM7_Total_Energy_ev -1816.51056

PM7_Electronic_Energy_ev -10804.81881

PM7_Dipole_Debye 4.46873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 203.3

PM7_COSMO_Volue_cubic_ang 217.06

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 9.661

PM7_Global_Hardness_ev 4.8305

PM7_Global_Softness_ev 0.20701790704895973

PM7_Chemical_Potential_ev -3.9755

PM7_Electronigativity_ev 3.9755

PM7_Back_Donation_Energy_ev -1.207625

PM7_Electrophilicity_ev 1.635917632750233

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

SMILES C(=O)(C)C(CC)N1CCCC1

Canonical_SMILES CC[C@H](N1CCCC1)C(=O)C

InChI 1/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,3-7H2,1-2H3

InChI_3D 1S/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,3-7H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,6,8,2,3,4,5,1,9,10,11/E:(4,5)(6,7)/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s7;s1s8;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3619,4.7939,0;-1.5019,3.2895,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;.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;1.1112,5.2266,0;1.6125,4.3613,0;1.7945,5.0446,0;-1.5026,3.7895,0;-1.5011,2.7895,0;-2.0019,3.2888,0;-.5011,2.7911,0;-.5026,3.7911,0;.9981,3.2934,0;

Duplicates ChEBI179450_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	RDPXXKUWQXFOHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.3877
PSA	20.31
MR	50.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.64124
PM7_Total_Energy_ev	-1816.51056
PM7_Electronic_Energy_ev	-10804.81881
PM7_Dipole_Debye	4.46873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	203.3
PM7_COSMO_Volue_cubic_ang	217.06
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	9.661
PM7_Global_Hardness_ev	4.8305
PM7_Global_Softness_ev	0.20701790704895973
PM7_Chemical_Potential_ev	-3.9755
PM7_Electronigativity_ev	3.9755
PM7_Back_Donation_Energy_ev	-1.207625
PM7_Electrophilicity_ev	1.635917632750233
OPENEYE_Name	(3~{S})-3-pyrrolidin-1-ylpentan-2-one
SMILES	C(=O)(C)C(CC)N1CCCC1
Canonical_SMILES	CC[C@H](N1CCCC1)C(=O)C
InChI	1/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,3-7H2,1-2H3
InChI_3D	1S/C9H17NO/c1-3-9(8(2)11)10-6-4-5-7-10/h9H,3-7H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,6,8,2,3,4,5,1,9,10,11/E:(4,5)(6,7)/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s7;s1s8;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3619,4.7939,0;-1.5019,3.2895,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;.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;1.1112,5.2266,0;1.6125,4.3613,0;1.7945,5.0446,0;-1.5026,3.7895,0;-1.5011,2.7895,0;-2.0019,3.2888,0;-.5011,2.7911,0;-.5026,3.7911,0;.9981,3.2934,0;
Duplicates	ChEBI179450_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179450_s0_p0.sdf