CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3805_p7 (1508)

Formula C₁₄H₂₂NO₄

MW 268.33

InChIKey WCNPJVPXLWJQIR-UBDYFHCWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.9527

PSA 63.36

MR 76.4103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.1631

PM7_Total_Energy_ev -3376.9569

PM7_Electronic_Energy_ev -24525.22808

PM7_Dipole_Debye 8.04712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.417

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 291.62

PM7_COSMO_Volue_cubic_ang 335.14

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 11.417

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -7.514

PM7_Electronigativity_ev 7.514

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 7.232922879836024

OPENEYE_Name (1~{R},2~{R},3~{R},4~{R},5~{R})-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidin-1-ium-3,4-diol

SMILES c1cc(c(cc1C2C(C(C([NH+]2C)C)O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H]([N@H+]1C)C)O

InChI 1/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/fC14H22NO4/h15H/q+1

InChI_3D 1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,10,4,5,6,7,9,8,15,17,16,18,19/F:m/rA:41cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s9;s10;;;;s7s10s12;s8;s9;s5s13;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s15;/rC:-2.7152,.8281,0;-3.6308,.4259,0;-2.0128,-.7585,0;-1.9056,.241,0;-3.7379,-.5736,0;-2.9294,-1.1709,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-.673,2.8406,0;-5.4595,-.3839,0;-3.9504,-2.57,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.6534,-.9758,0;-3.036,-2.1652,0;-2.6619,1.3252,0;-4.0342,.7212,0;-1.608,-1.052,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-5.1636,.0191,0;-5.7554,-.787,0;-5.8625,-.088,0;-4.1528,-2.1128,0;-3.7479,-3.0272,0;-4.4076,-2.7725,0;.638,-1.9443,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI3805_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.sdf

Formula	C₁₄H₂₂NO₄
MW	268.33
InChIKey	WCNPJVPXLWJQIR-UBDYFHCWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.9527
PSA	63.36
MR	76.4103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.1631
PM7_Total_Energy_ev	-3376.9569
PM7_Electronic_Energy_ev	-24525.22808
PM7_Dipole_Debye	8.04712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.417
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	291.62
PM7_COSMO_Volue_cubic_ang	335.14
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	11.417
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-7.514
PM7_Electronigativity_ev	7.514
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	7.232922879836024
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{R})-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(c(cc1C2C(C(C([NH+]2C)C)O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H]([N@H+]1C)C)O
InChI	1/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/fC14H22NO4/h15H/q+1
InChI_3D	1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,10,4,5,6,7,9,8,15,17,16,18,19/F:m/rA:41cCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s9;s10;;;;s7s10s12;s8;s9;s5s13;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s15;/rC:-2.7152,.8281,0;-3.6308,.4259,0;-2.0128,-.7585,0;-1.9056,.241,0;-3.7379,-.5736,0;-2.9294,-1.1709,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-.673,2.8406,0;-5.4595,-.3839,0;-3.9504,-2.57,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-4.6534,-.9758,0;-3.036,-2.1652,0;-2.6619,1.3252,0;-4.0342,.7212,0;-1.608,-1.052,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-5.1636,.0191,0;-5.7554,-.787,0;-5.8625,-.088,0;-4.1528,-2.1128,0;-3.7479,-3.0272,0;-4.4076,-2.7725,0;.638,-1.9443,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI3805_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p7.sdf