CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188239 (102593)

Formula C₁₉H₃₅NO₃

MW 325.49

InChIKey UPSONEVYPXSPEI-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.9002

PSA 55.4

MR 95.6197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.41718

PM7_Total_Energy_ev -3880.40032

PM7_Electronic_Energy_ev -32210.60636

PM7_Dipole_Debye 2.21551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev 0.446

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 460.21

PM7_Electron_Affinity_ev -0.446

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.564

PM7_Global_Hardness_ev 5.282

PM7_Global_Softness_ev 0.18932222642938282

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.3205

PM7_Electrophilicity_ev 2.2138296099962136

OPENEYE_Name ~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]pentadecanamide

SMILES C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O

InChI 1/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,4,5,2,1,20,22,21,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;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;s20;/rC:-1.308,.9518,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;1.4666,-15.3267,0;.119,-2.3968,0;1.3629,-14.3321,0;.2227,-3.3914,0;1.2592,-13.3375,0;.3263,-4.386,0;1.1556,-12.3429,0;.43,-5.3806,0;1.0519,-11.3483,0;.5336,-6.3752,0;.9483,-10.3537,0;.6373,-7.3698,0;.8446,-9.3591,0;.741,-8.3644,0;-.8978,-.9946,0;-2.2592,1.2604,0;.8249,-.8151,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.9639,-15.2749,0;.9693,-15.3786,0;1.5184,-15.824,0;.6163,-2.3449,0;-.3783,-2.4486,0;.8656,-14.3839,0;1.8602,-14.2803,0;.72,-3.3395,0;-.2746,-3.4432,0;.7619,-13.3893,0;1.7566,-13.2857,0;.8236,-4.3342,0;-.171,-4.4378,0;.6583,-12.3947,0;1.6529,-12.2911,0;.9273,-5.3288,0;-.0673,-5.4324,0;.5546,-11.4001,0;1.5492,-11.2964,0;1.0309,-6.3234,0;.0363,-6.427,0;.451,-10.4055,0;1.4456,-10.3018,0;1.1346,-7.318,0;.14,-7.4217,0;.3473,-9.4109,0;1.3419,-9.3072,0;1.2383,-8.3126,0;.2437,-8.4163,0;-1.3026,-1.2882,0;

Duplicates ChEBI188239

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.sdf

Formula	C₁₉H₃₅NO₃
MW	325.49
InChIKey	UPSONEVYPXSPEI-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.9002
PSA	55.4
MR	95.6197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.41718
PM7_Total_Energy_ev	-3880.40032
PM7_Electronic_Energy_ev	-32210.60636
PM7_Dipole_Debye	2.21551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	0.446
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	460.21
PM7_Electron_Affinity_ev	-0.446
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.564
PM7_Global_Hardness_ev	5.282
PM7_Global_Softness_ev	0.18932222642938282
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.3205
PM7_Electrophilicity_ev	2.2138296099962136
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]pentadecanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:6,8,10,12,14,16,18,19,17,15,13,11,9,7,3,4,5,2,1,20,22,21,23/F:m/rA:58cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;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;s20;/rC:-1.308,.9518,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;1.4666,-15.3267,0;.119,-2.3968,0;1.3629,-14.3321,0;.2227,-3.3914,0;1.2592,-13.3375,0;.3263,-4.386,0;1.1556,-12.3429,0;.43,-5.3806,0;1.0519,-11.3483,0;.5336,-6.3752,0;.9483,-10.3537,0;.6373,-7.3698,0;.8446,-9.3591,0;.741,-8.3644,0;-.8978,-.9946,0;-2.2592,1.2604,0;.8249,-.8151,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.9639,-15.2749,0;.9693,-15.3786,0;1.5184,-15.824,0;.6163,-2.3449,0;-.3783,-2.4486,0;.8656,-14.3839,0;1.8602,-14.2803,0;.72,-3.3395,0;-.2746,-3.4432,0;.7619,-13.3893,0;1.7566,-13.2857,0;.8236,-4.3342,0;-.171,-4.4378,0;.6583,-12.3947,0;1.6529,-12.2911,0;.9273,-5.3288,0;-.0673,-5.4324,0;.5546,-11.4001,0;1.5492,-11.2964,0;1.0309,-6.3234,0;.0363,-6.427,0;.451,-10.4055,0;1.4456,-10.3018,0;1.1346,-7.318,0;.14,-7.4217,0;.3473,-9.4109,0;1.3419,-9.3072,0;1.2383,-8.3126,0;.2437,-8.4163,0;-1.3026,-1.2882,0;
Duplicates	ChEBI188239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188239.sdf