CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189242_s0 (103493)

Formula C₁₇H₃₅NO

MW 269.47

InChIKey CRMQYXFOUKOYJO-DZQCGVKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 1

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 6.18

logP 5.8993

PSA 43.09

MR 86.7404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.96827

PM7_Total_Energy_ev -3044.63332

PM7_Electronic_Energy_ev -21437.50094

PM7_Dipole_Debye 3.93528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.36

PM7_LUMO_Energy_ev 1.383

PM7_COSMO_Area_square_ang 386.69

PM7_COSMO_Volue_cubic_ang 403.21

PM7_Electron_Affinity_ev -1.383

PM7_Ionization_Energy_ev 10.36

PM7_Energy_Gap_ev 11.743

PM7_Global_Hardness_ev 5.8715

PM7_Global_Softness_ev 0.17031422975389593

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.467875

PM7_Electrophilicity_ev 1.7156290768968747

OPENEYE_Name (14~{R})-14-methylhexadecanamide

SMILES C(=O)(CCCCCCCCCCCCC(C)CC)N

Canonical_SMILES CC[C@H](CCCCCCCCCCCCC(=O)N)C

InChI 1/C17H35NO/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H35NO/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H2,18,19)/t16-/m1/s1

AuxInfo 1/1/N:2,3,5,11,10,12,9,13,8,14,7,15,6,16,4,17,1,18,19/F:m/rA:54cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s5s16;s1;d1;s2;s2;s2;s3;s3;s3;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;s18;s18;/rC:;-12.2583,4.7679,0;-11.0263,2.9019,0;-.5,-.866,0;-11.3923,4.2679,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;-10.5263,3.7679,0;-.5,.866,0;1,0,0;-12.5083,4.3349,0;-12.0083,5.201,0;-12.6913,5.0179,0;-10.5933,2.6519,0;-11.4593,3.1519,0;-11.2763,2.4689,0;-.067,-1.116,0;-.933,-.616,0;-11.1423,4.701,0;-11.6423,3.8349,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.9103,2.8349,0;-9.4103,3.701,0;-10.2763,4.201,0;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI189242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.sdf

Formula	C₁₇H₃₅NO
MW	269.47
InChIKey	CRMQYXFOUKOYJO-DZQCGVKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	1
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	6.18
logP	5.8993
PSA	43.09
MR	86.7404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.96827
PM7_Total_Energy_ev	-3044.63332
PM7_Electronic_Energy_ev	-21437.50094
PM7_Dipole_Debye	3.93528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.36
PM7_LUMO_Energy_ev	1.383
PM7_COSMO_Area_square_ang	386.69
PM7_COSMO_Volue_cubic_ang	403.21
PM7_Electron_Affinity_ev	-1.383
PM7_Ionization_Energy_ev	10.36
PM7_Energy_Gap_ev	11.743
PM7_Global_Hardness_ev	5.8715
PM7_Global_Softness_ev	0.17031422975389593
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.467875
PM7_Electrophilicity_ev	1.7156290768968747
OPENEYE_Name	(14~{R})-14-methylhexadecanamide
SMILES	C(=O)(CCCCCCCCCCCCC(C)CC)N
Canonical_SMILES	CC[C@H](CCCCCCCCCCCCC(=O)N)C
InChI	1/C17H35NO/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H35NO/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H2,18,19)/t16-/m1/s1
AuxInfo	1/1/N:2,3,5,11,10,12,9,13,8,14,7,15,6,16,4,17,1,18,19/F:m/rA:54cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s5s16;s1;d1;s2;s2;s2;s3;s3;s3;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;s18;s18;/rC:;-12.2583,4.7679,0;-11.0263,2.9019,0;-.5,-.866,0;-11.3923,4.2679,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;-7.0622,1.7679,0;-7.9282,2.2679,0;-8.7942,2.7679,0;-9.6603,3.2679,0;-10.5263,3.7679,0;-.5,.866,0;1,0,0;-12.5083,4.3349,0;-12.0083,5.201,0;-12.6913,5.0179,0;-10.5933,2.6519,0;-11.4593,3.1519,0;-11.2763,2.4689,0;-.067,-1.116,0;-.933,-.616,0;-11.1423,4.701,0;-11.6423,3.8349,0;-1.25,-2.1651,0;-.567,-1.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-6.8122,2.201,0;-7.3122,1.3349,0;-7.6782,2.701,0;-8.1782,1.8349,0;-9.0442,2.3349,0;-8.5442,3.201,0;-9.9103,2.8349,0;-9.4103,3.701,0;-10.2763,4.201,0;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI189242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189242_s0.sdf