CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183772_s0_p0 (98558)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey AGRVUDWDZKZCAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.0889

PSA 38.77

MR 87.9665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.88995

PM7_Total_Energy_ev -3496.59698

PM7_Electronic_Energy_ev -26809.09483

PM7_Dipole_Debye 3.85742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 334.04

PM7_COSMO_Volue_cubic_ang 376.8

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.437319658325313

OPENEYE_Name (2~{S})-1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one

SMILES c1cc(c(cc1C(=O)C(CCC)N2CCCC2)OC)OC

Canonical_SMILES CCC[C@@H](C(=O)c1ccc(c(c1)OC)OC)N1CCCC1

InChI 1/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3

InChI_3D 1S/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:12,13,14,15,8,9,16,1,2,10,11,3,4,17,5,6,7,18,19,20,21/E:(5,6)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;;s12;s15;s7s16;s10s11s17;d7;s5s13;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.3732,5.7913,0;-1.2378,6.2938,0;-1.2407,4.2886,0;-.3702,4.7913,0;-2.1083,5.7911,0;-2.1142,4.786,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4981,3.2972,0;-2.97,7.2936,0;-3.8462,4.7858,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;1.3619,4.7939,0;-2.9729,6.2936,0;-2.9801,4.2859,0;.0598,6.0413,0;-1.2371,6.7938,0;-1.2392,3.7886,0;.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;3.4974,3.7972,0;3.4989,2.7972,0;3.9981,3.2979,0;-2.47,7.2921,0;-3.47,7.295,0;-2.9686,7.7936,0;-3.5962,5.2189,0;-4.0962,4.3528,0;-4.2792,5.0358,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;

Duplicates ChEBI183772_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	AGRVUDWDZKZCAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.0889
PSA	38.77
MR	87.9665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.88995
PM7_Total_Energy_ev	-3496.59698
PM7_Electronic_Energy_ev	-26809.09483
PM7_Dipole_Debye	3.85742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	334.04
PM7_COSMO_Volue_cubic_ang	376.8
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.437319658325313
OPENEYE_Name	(2~{S})-1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
SMILES	c1cc(c(cc1C(=O)C(CCC)N2CCCC2)OC)OC
Canonical_SMILES	CCC[C@@H](C(=O)c1ccc(c(c1)OC)OC)N1CCCC1
InChI	1/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3
InChI_3D	1S/C17H25NO3/c1-4-7-14(18-10-5-6-11-18)17(19)13-8-9-15(20-2)16(12-13)21-3/h8-9,12,14H,4-7,10-11H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:12,13,14,15,8,9,16,1,2,10,11,3,4,17,5,6,7,18,19,20,21/E:(5,6)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;;s12;s15;s7s16;s10s11s17;d7;s5s13;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.3732,5.7913,0;-1.2378,6.2938,0;-1.2407,4.2886,0;-.3702,4.7913,0;-2.1083,5.7911,0;-2.1142,4.786,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4981,3.2972,0;-2.97,7.2936,0;-3.8462,4.7858,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;1.3619,4.7939,0;-2.9729,6.2936,0;-2.9801,4.2859,0;.0598,6.0413,0;-1.2371,6.7938,0;-1.2392,3.7886,0;.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;3.4974,3.7972,0;3.4989,2.7972,0;3.9981,3.2979,0;-2.47,7.2921,0;-3.47,7.295,0;-2.9686,7.7936,0;-3.5962,5.2189,0;-4.0962,4.3528,0;-4.2792,5.0358,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;
Duplicates	ChEBI183772_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p0.sdf