CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06960 (6297)

Formula C₂₀H₃₉NO₃

MW 341.53

InChIKey BLTCBVOJNNKFKC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.4925

PSA 69.56

MR 103.105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.45459

PM7_Total_Energy_ev -4057.02217

PM7_Electronic_Energy_ev -30175.6479

PM7_Dipole_Debye 4.09525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 459.81

PM7_COSMO_Volue_cubic_ang 486.4

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 10

PM7_Global_Hardness_ev 5

PM7_Global_Softness_ev 0.2

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.25

PM7_Electrophilicity_ev 2.0629764

OPENEYE_Name ~{N}-[(~{E},1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]acetamide

SMILES C(=CC(C(CO)NC(=O)C)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O

InChI 1/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1

AuxInfo 1/1/N:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,23,22,24/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2;s18s19;s3s20;d3;s18;s19;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;/rC:;-.5,-.866,0;2.2321,-2.5981,0;3.0981,-2.0981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.3481,-2.5311,0;2.8481,-1.6651,0;3.5311,-1.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;

Duplicates DB06960

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.sdf

Formula	C₂₀H₃₉NO₃
MW	341.53
InChIKey	BLTCBVOJNNKFKC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.4925
PSA	69.56
MR	103.105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.45459
PM7_Total_Energy_ev	-4057.02217
PM7_Electronic_Energy_ev	-30175.6479
PM7_Dipole_Debye	4.09525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	459.81
PM7_COSMO_Volue_cubic_ang	486.4
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	10
PM7_Global_Hardness_ev	5
PM7_Global_Softness_ev	0.2
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.25
PM7_Electrophilicity_ev	2.0629764
OPENEYE_Name	~{N}-[(~{E},1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]acetamide
SMILES	C(=CC(C(CO)NC(=O)C)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O
InChI	1/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1
AuxInfo	1/1/N:5,4,7,9,11,13,15,17,16,14,12,10,8,6,1,2,18,3,20,19,21,23,22,24/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;;s2;s18s19;s3s20;d3;s18;s19;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;/rC:;-.5,-.866,0;2.2321,-2.5981,0;3.0981,-2.0981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;3.3481,-2.5311,0;2.8481,-1.6651,0;3.5311,-1.8481,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;
Duplicates	DB06960
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06960.sdf