CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17036 (13285)

Formula C₂₆H₄₃NO₃

MW 417.63

InChIKey QQBPLXNESPTPNU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 7.1849

PSA 69.56

MR 129.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.1064

PM7_Total_Energy_ev -4847.79459

PM7_Electronic_Energy_ev -47998.39567

PM7_Dipole_Debye 1.92598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 444.87

PM7_COSMO_Volue_cubic_ang 605.95

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.3234240111034006

OPENEYE_Name (~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

SMILES c1cc(c(cc1CCNC(=O)CCCCCCCC=CCCCCCCCC)O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)NCCc1ccc(c(c1)O)O

InChI 1/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-

AuxInfo 1/1/N:10,15,19,23,25,21,17,13,8,7,12,16,20,24,22,18,14,1,2,11,26,3,4,5,6,9,27,29,30,28/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s11;s9s26;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3418,7.4925,0;5.2085,7.9912,0;4.3301,-.5075,0;5.2201,15.9912,0;1.7328,-.0038,0;4.3403,6.4925,0;5.21,8.9912,0;4.3316,.4925,0;5.2187,14.9912,0;4.3389,5.4925,0;5.2114,9.9912,0;4.333,1.4925,0;5.2172,13.9912,0;4.3374,4.4925,0;5.2129,10.9912,0;4.3345,2.4925,0;5.2158,12.9912,0;4.3359,3.4925,0;5.2143,11.9912,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9091,7.7431,0;5.6412,7.7406,0;4.7201,15.9919,0;5.7201,15.9905,0;5.2208,16.4912,0;1.9834,.4289,0;1.4822,-.4364,0;4.8403,6.4917,0;3.8403,6.4932,0;4.71,8.9919,0;5.71,8.9905,0;4.8316,.4918,0;3.8316,.4932,0;5.7187,14.9905,0;4.7187,14.9919,0;3.8389,5.4932,0;4.8389,5.4917,0;4.7114,9.9919,0;5.7114,9.9905,0;4.833,1.4917,0;3.833,1.4932,0;5.7172,13.9905,0;4.7172,13.9919,0;3.8374,4.4932,0;4.8374,4.4917,0;4.7129,10.9919,0;5.7129,10.9905,0;4.8345,2.4917,0;3.8345,2.4932,0;5.7158,12.9905,0;4.7158,12.9919,0;3.8359,3.4932,0;4.8359,3.4917,0;4.7143,11.9919,0;5.7143,11.9905,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB17036

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.sdf

Formula	C₂₆H₄₃NO₃
MW	417.63
InChIKey	QQBPLXNESPTPNU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	7.1849
PSA	69.56
MR	129.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.1064
PM7_Total_Energy_ev	-4847.79459
PM7_Electronic_Energy_ev	-47998.39567
PM7_Dipole_Debye	1.92598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	444.87
PM7_COSMO_Volue_cubic_ang	605.95
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.3234240111034006
OPENEYE_Name	(~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
SMILES	c1cc(c(cc1CCNC(=O)CCCCCCCC=CCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI	1/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-
AuxInfo	1/1/N:10,15,19,23,25,21,17,13,8,7,12,16,20,24,22,18,14,1,2,11,26,3,4,5,6,9,27,29,30,28/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s11;s9s26;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3418,7.4925,0;5.2085,7.9912,0;4.3301,-.5075,0;5.2201,15.9912,0;1.7328,-.0038,0;4.3403,6.4925,0;5.21,8.9912,0;4.3316,.4925,0;5.2187,14.9912,0;4.3389,5.4925,0;5.2114,9.9912,0;4.333,1.4925,0;5.2172,13.9912,0;4.3374,4.4925,0;5.2129,10.9912,0;4.3345,2.4925,0;5.2158,12.9912,0;4.3359,3.4925,0;5.2143,11.9912,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9091,7.7431,0;5.6412,7.7406,0;4.7201,15.9919,0;5.7201,15.9905,0;5.2208,16.4912,0;1.9834,.4289,0;1.4822,-.4364,0;4.8403,6.4917,0;3.8403,6.4932,0;4.71,8.9919,0;5.71,8.9905,0;4.8316,.4918,0;3.8316,.4932,0;5.7187,14.9905,0;4.7187,14.9919,0;3.8389,5.4932,0;4.8389,5.4917,0;4.7114,9.9919,0;5.7114,9.9905,0;4.833,1.4917,0;3.833,1.4932,0;5.7172,13.9905,0;4.7172,13.9919,0;3.8374,4.4932,0;4.8374,4.4917,0;4.7129,10.9919,0;5.7129,10.9905,0;4.8345,2.4917,0;3.8345,2.4932,0;5.7158,12.9905,0;4.7158,12.9919,0;3.8359,3.4932,0;4.8359,3.4917,0;4.7143,11.9919,0;5.7143,11.9905,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB17036
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17036.sdf