CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3805_p0 (1507)

Formula C₁₄H₂₁NO₄

MW 267.32

InChIKey WCNPJVPXLWJQIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.7385

PSA 62.16

MR 75.4476

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82735

PM7_Total_Energy_ev -3369.49586

PM7_Electronic_Energy_ev -23848.80958

PM7_Dipole_Debye 2.32375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 295.68

PM7_COSMO_Volue_cubic_ang 330.18

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.013278010227801

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

SMILES c1cc(c(cc1C2C(C(C(N2C)C)O)O)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)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

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/t8-,12-,13-,14-/m1/s1

AuxInfo 1/0/N:11,12,13,14,1,2,3,10,4,5,6,7,9,8,15,17,16,18,19/rA:40cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8142,1.8173,0;.4981,3.2926,0;-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;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;-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;

Duplicates ChEBI3805_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.sdf

Formula	C₁₄H₂₁NO₄
MW	267.32
InChIKey	WCNPJVPXLWJQIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.7385
PSA	62.16
MR	75.4476
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82735
PM7_Total_Energy_ev	-3369.49586
PM7_Electronic_Energy_ev	-23848.80958
PM7_Dipole_Debye	2.32375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	295.68
PM7_COSMO_Volue_cubic_ang	330.18
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.013278010227801
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{R})-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidine-3,4-diol
SMILES	c1cc(c(cc1C2C(C(C(N2C)C)O)O)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)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
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/t8-,12-,13-,14-/m1/s1
AuxInfo	1/0/N:11,12,13,14,1,2,3,10,4,5,6,7,9,8,15,17,16,18,19/rA:40cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.8142,1.8173,0;.4981,3.2926,0;-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;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;-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;
Duplicates	ChEBI3805_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3805_p0.sdf