CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03784 (4069)

Formula C₁₈H₃₅NO

MW 281.48

InChIKey FATBGEAMYMYZAF-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.2095

PSA 43.09

MR 91.0734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.7782

PM7_Total_Energy_ev -3166.90702

PM7_Electronic_Energy_ev -24964.82194

PM7_Dipole_Debye 4.06283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev 1.178

PM7_COSMO_Area_square_ang 381.65

PM7_COSMO_Volue_cubic_ang 433.03

PM7_Electron_Affinity_ev -1.178

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 10.785

PM7_Global_Hardness_ev 5.3925

PM7_Global_Softness_ev 0.1854427445526194

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -1.348125

PM7_Electrophilicity_ev 1.6469179647658785

OPENEYE_Name (~{E})-octadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)N

Canonical_SMILES CCCCCCCC/C=C/CCCCCCCC(=O)N

InChI 1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+

AuxInfo 1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,19,20/F:m/rA:55nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;d3;s1;s2;s4;s4;s4;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;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.25,6.4952,0;-5.25,7.3612,0;

Duplicates DB03784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.sdf

Formula	C₁₈H₃₅NO
MW	281.48
InChIKey	FATBGEAMYMYZAF-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.2095
PSA	43.09
MR	91.0734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.7782
PM7_Total_Energy_ev	-3166.90702
PM7_Electronic_Energy_ev	-24964.82194
PM7_Dipole_Debye	4.06283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	1.178
PM7_COSMO_Area_square_ang	381.65
PM7_COSMO_Volue_cubic_ang	433.03
PM7_Electron_Affinity_ev	-1.178
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	10.785
PM7_Global_Hardness_ev	5.3925
PM7_Global_Softness_ev	0.1854427445526194
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-1.348125
PM7_Electrophilicity_ev	1.6469179647658785
OPENEYE_Name	(~{E})-octadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)N
Canonical_SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)N
InChI	1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+
AuxInfo	1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,3,19,20/F:m/rA:55nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;d3;s1;s2;s4;s4;s4;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;s19;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.25,6.4952,0;-5.25,7.3612,0;
Duplicates	DB03784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03784.sdf