CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06217_p0 (5732)

Formula C₂₀H₃₁NO₄

MW 349.47

InChIKey VBHQKCBVWWUUKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.5786

PSA 51.16

MR 102.099

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.32417

PM7_Total_Energy_ev -4241.55665

PM7_Electronic_Energy_ev -35974.52731

PM7_Dipole_Debye 2.46402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 369.56

PM7_COSMO_Volue_cubic_ang 453.52

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 1.9773256259869163

OPENEYE_Name (1~{S},3~{R})-1-[(1~{R},2~{R})-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

SMILES c1cc(c(cc1CCOC2CCCCC2N3CCC(C3)O)OC)OC

Canonical_SMILES COc1cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](C2)O)ccc1OC

InChI 1/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3

InChI_3D 1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1

AuxInfo 1/0/N:17,18,7,8,9,10,1,2,11,19,12,20,3,13,4,16,14,15,5,6,21,22,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;s9;s10s14;s11s13;;;s4;s19;s12s13s14;s16;s5s17;s6s18;s15s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.8298,1.6486,0;6.7017,1.1588,0;4.9757,.1383,0;4.9668,1.1434,0;6.7106,.1537,0;5.8477,-.3617,0;.79,5.003,0;1.7763,4.8376,0;.1492,4.2353,0;2.1252,3.8949,0;;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;1.4879,3.1176,0;1.0015,0,0;8.4426,.1742,0;6.727,-1.854,0;4.0971,1.637,0;3.2274,2.1305,0;.5008,1.5426,0;2.7127,-.3666,0;7.5825,-.3361,0;5.8566,-1.3617,0;2.3576,2.6241,0;5.8254,2.1486,0;7.1321,1.4133,0;4.5442,-.1143,0;.3559,5.251,0;.958,5.4739,0;1.7726,5.3376,0;2.2681,4.9276,0;-.2827,3.9833,0;-.1736,4.6172,0;2.5564,4.1481,0;2.4502,3.5149,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;1.3186,2.6472,0;.9488,-.4972,0;8.6977,-.2559,0;8.1875,.6042,0;8.8726,.4293,0;6.9731,-1.4188,0;6.4809,-2.2892,0;7.1622,-2.1001,0;3.8503,1.2021,0;4.3438,2.0718,0;2.9806,1.6957,0;3.4741,2.5654,0;2.8664,-.8424,0;

Duplicates DB06217_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.sdf

Formula	C₂₀H₃₁NO₄
MW	349.47
InChIKey	VBHQKCBVWWUUKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.5786
PSA	51.16
MR	102.099
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.32417
PM7_Total_Energy_ev	-4241.55665
PM7_Electronic_Energy_ev	-35974.52731
PM7_Dipole_Debye	2.46402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	369.56
PM7_COSMO_Volue_cubic_ang	453.52
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	1.9773256259869163
OPENEYE_Name	(1~{S},3~{R})-1-[(1~{R},2~{R})-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
SMILES	c1cc(c(cc1CCOC2CCCCC2N3CCC(C3)O)OC)OC
Canonical_SMILES	COc1cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](C2)O)ccc1OC
InChI	1/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3
InChI_3D	1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1
AuxInfo	1/0/N:17,18,7,8,9,10,1,2,11,19,12,20,3,13,4,16,14,15,5,6,21,22,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;s9;s10s14;s11s13;;;s4;s19;s12s13s14;s16;s5s17;s6s18;s15s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.8298,1.6486,0;6.7017,1.1588,0;4.9757,.1383,0;4.9668,1.1434,0;6.7106,.1537,0;5.8477,-.3617,0;.79,5.003,0;1.7763,4.8376,0;.1492,4.2353,0;2.1252,3.8949,0;;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;1.4879,3.1176,0;1.0015,0,0;8.4426,.1742,0;6.727,-1.854,0;4.0971,1.637,0;3.2274,2.1305,0;.5008,1.5426,0;2.7127,-.3666,0;7.5825,-.3361,0;5.8566,-1.3617,0;2.3576,2.6241,0;5.8254,2.1486,0;7.1321,1.4133,0;4.5442,-.1143,0;.3559,5.251,0;.958,5.4739,0;1.7726,5.3376,0;2.2681,4.9276,0;-.2827,3.9833,0;-.1736,4.6172,0;2.5564,4.1481,0;2.4502,3.5149,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.006,3.2041,0;1.3186,2.6472,0;.9488,-.4972,0;8.6977,-.2559,0;8.1875,.6042,0;8.8726,.4293,0;6.9731,-1.4188,0;6.4809,-2.2892,0;7.1622,-2.1001,0;3.8503,1.2021,0;4.3438,2.0718,0;2.9806,1.6957,0;3.4741,2.5654,0;2.8664,-.8424,0;
Duplicates	DB06217_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p0.sdf