CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183772_s0_p7 (98559)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey AGRVUDWDZKZCAA-JCLWPRLRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.3031

PSA 39.97

MR 88.9292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.60844

PM7_Total_Energy_ev -3504.26769

PM7_Electronic_Energy_ev -27053.39543

PM7_Dipole_Debye 8.43218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.336

PM7_LUMO_Energy_ev -3.894

PM7_COSMO_Area_square_ang 336.29

PM7_COSMO_Volue_cubic_ang 379.05

PM7_Electron_Affinity_ev 3.894

PM7_Ionization_Energy_ev 11.336

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 7.792021633969363

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

SMILES c1cc(c(cc1C(=O)C(CCC)[NH+]2CCCC2)OC)OC

Canonical_SMILES CCC[C@@H](C(=O)c1ccc(c(c1)OC)OC)[NH+]1CCCC1

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/p+1/fC17H26NO3/h18H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-1.0926,4.7973,0;-1.3069,5.7741,0;.6032,5.1643,0;-.1413,4.489,0;-.5624,6.4495,0;.3965,6.148,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8271,2.2408,0;-1.7298,7.729,0;.9258,7.7972,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.7767,7.4262,0;1.1372,6.8198,0;-1.463,4.4614,0;-1.7832,5.9262,0;1.0789,5.0101,0;.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;-3.1625,2.6116,0;-2.4918,1.8699,0;-3.198,1.9054,0;-1.8811,7.2524,0;-1.5784,8.2055,0;-2.2063,7.8804,0;.4371,7.6914,0;1.4145,7.9029,0;.82,8.2859,0;-1.7501,2.5407,0;-2.4208,3.2824,0;-.9729,3.9176,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI183772_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	AGRVUDWDZKZCAA-JCLWPRLRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.3031
PSA	39.97
MR	88.9292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.60844
PM7_Total_Energy_ev	-3504.26769
PM7_Electronic_Energy_ev	-27053.39543
PM7_Dipole_Debye	8.43218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.336
PM7_LUMO_Energy_ev	-3.894
PM7_COSMO_Area_square_ang	336.29
PM7_COSMO_Volue_cubic_ang	379.05
PM7_Electron_Affinity_ev	3.894
PM7_Ionization_Energy_ev	11.336
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	7.792021633969363
OPENEYE_Name	(2~{S})-1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-yl-pentan-1-one
SMILES	c1cc(c(cc1C(=O)C(CCC)[NH+]2CCCC2)OC)OC
Canonical_SMILES	CCC[C@@H](C(=O)c1ccc(c(c1)OC)OC)[NH+]1CCCC1
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/p+1/fC17H26NO3/h18H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-1.0926,4.7973,0;-1.3069,5.7741,0;.6032,5.1643,0;-.1413,4.489,0;-.5624,6.4495,0;.3965,6.148,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8271,2.2408,0;-1.7298,7.729,0;.9258,7.7972,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.7767,7.4262,0;1.1372,6.8198,0;-1.463,4.4614,0;-1.7832,5.9262,0;1.0789,5.0101,0;.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;-3.1625,2.6116,0;-2.4918,1.8699,0;-3.198,1.9054,0;-1.8811,7.2524,0;-1.5784,8.2055,0;-2.2063,7.8804,0;.4371,7.6914,0;1.4145,7.9029,0;.82,8.2859,0;-1.7501,2.5407,0;-2.4208,3.2824,0;-.9729,3.9176,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI183772_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183772_s0_p7.sdf