CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17308 (13428)

Formula C₁₈H₃₅NO

MW 281.48

InChIKey AXTGDCSMTYGJND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 5.2478

PSA 20.31

MR 93.537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.74041

PM7_Total_Energy_ev -3167.1202

PM7_Electronic_Energy_ev -23696.85906

PM7_Dipole_Debye 4.39375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev 1.582

PM7_COSMO_Area_square_ang 383.26

PM7_COSMO_Volue_cubic_ang 409.08

PM7_Electron_Affinity_ev -1.582

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -3.7535

PM7_Electronigativity_ev 3.7535

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.3202850951176084

OPENEYE_Name 1-dodecylazepan-2-one

SMILES C1(=O)CCCCCN1CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCN1CCCCCC1=O

InChI 1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

InChI_3D 1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,4,3,17,5,2,18,6,1,19,20/rA:55nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s6s18;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.6624,14.1932,0;.6506,13.1932,0;.6389,12.1933,0;.6272,11.1934,0;.6155,10.1935,0;.6038,9.1935,0;.5921,8.1936,0;.5804,7.1937,0;.5687,6.1937,0;.5569,5.1938,0;.5452,4.1939,0;.5335,3.1939,0;.5218,2.194,0;-1.1591,2.4051,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;1.1623,14.1873,0;.1624,14.199,0;.6682,14.6931,0;.1507,13.1991,0;1.1506,13.1874,0;.139,12.1992,0;1.1389,12.1875,0;.1272,11.1992,0;1.1272,11.1875,0;.1155,10.1993,0;1.1155,10.1876,0;.1038,9.1994,0;1.1038,9.1877,0;.0921,8.1994,0;1.092,8.1877,0;.0804,7.1995,0;1.0803,7.1878,0;1.0686,6.1879,0;.0687,6.1996,0;1.0569,5.1879,0;.057,5.1997,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;

Duplicates DB17308

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.sdf

Formula	C₁₈H₃₅NO
MW	281.48
InChIKey	AXTGDCSMTYGJND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	5.2478
PSA	20.31
MR	93.537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.74041
PM7_Total_Energy_ev	-3167.1202
PM7_Electronic_Energy_ev	-23696.85906
PM7_Dipole_Debye	4.39375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	1.582
PM7_COSMO_Area_square_ang	383.26
PM7_COSMO_Volue_cubic_ang	409.08
PM7_Electron_Affinity_ev	-1.582
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-3.7535
PM7_Electronigativity_ev	3.7535
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.3202850951176084
OPENEYE_Name	1-dodecylazepan-2-one
SMILES	C1(=O)CCCCCN1CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCN1CCCCCC1=O
InChI	1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
InChI_3D	1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,4,3,17,5,2,18,6,1,19,20/rA:55nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s6s18;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.6624,14.1932,0;.6506,13.1932,0;.6389,12.1933,0;.6272,11.1934,0;.6155,10.1935,0;.6038,9.1935,0;.5921,8.1936,0;.5804,7.1937,0;.5687,6.1937,0;.5569,5.1938,0;.5452,4.1939,0;.5335,3.1939,0;.5218,2.194,0;-1.1591,2.4051,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;1.1623,14.1873,0;.1624,14.199,0;.6682,14.6931,0;.1507,13.1991,0;1.1506,13.1874,0;.139,12.1992,0;1.1389,12.1875,0;.1272,11.1992,0;1.1272,11.1875,0;.1155,10.1993,0;1.1155,10.1876,0;.1038,9.1994,0;1.1038,9.1877,0;.0921,8.1994,0;1.092,8.1877,0;.0804,7.1995,0;1.0803,7.1878,0;1.0686,6.1879,0;.0687,6.1996,0;1.0569,5.1879,0;.057,5.1997,0;1.0452,4.188,0;.0453,4.1997,0;1.0335,3.1881,0;.0335,3.1998,0;
Duplicates	DB17308
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17308.sdf