CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187356 (101786)

Formula C₁₈H₃₁NO₃

MW 309.45

InChIKey CNVCBUGVTPVVJB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 13

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 0

XLogP3 0

XLogP 4.06

logP 4.2861

PSA 55.4

MR 90.3387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.73096

PM7_Total_Energy_ev -3702.74825

PM7_Electronic_Energy_ev -26039.07443

PM7_Dipole_Debye 1.6939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 0.396

PM7_COSMO_Area_square_ang 400.95

PM7_COSMO_Volue_cubic_ang 423.19

PM7_Electron_Affinity_ev -0.396

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 2.1383148635235734

OPENEYE_Name (~{Z})-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]tetradec-9-enamide

SMILES C1(=O)C(CCO1)NC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)N[C@H]1CCOC1=O

InChI 1/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20)/b6-5-/t16-/m0/s1

AuxInfo 1/1/N:8,12,13,9,2,3,10,14,16,18,17,15,11,5,6,7,4,1,19,21,20,22/F:m/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s1s5;;s2;s3;s4;s8;s9s12;s10;s11;s14;s15;s16s17;s4s7;d1;d4;s1s6;s2;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.308,.9518,0;.1128,-10.6921,0;-.8004,-10.2846,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.5275,-14.6705,0;.2165,-11.6867,0;-.904,-9.2899,0;-1.526,-3.3223,0;.4238,-13.6759,0;.3201,-12.6813,0;-1.0077,-8.2953,0;-1.4223,-4.3169,0;-1.1113,-7.3007,0;-1.3187,-5.3115,0;-1.215,-6.3061,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.5176,-10.3986,0;-1.2051,-10.5781,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0302,-14.7224,0;1.0248,-14.6187,0;.5793,-15.1678,0;-.2808,-11.7385,0;.7138,-11.6349,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.9211,-13.6241,0;-.0735,-13.7278,0;-.1772,-12.7331,0;.8175,-12.6295,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.3635,-1.9443,0;

Duplicates ChEBI187356

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.sdf

Formula	C₁₈H₃₁NO₃
MW	309.45
InChIKey	CNVCBUGVTPVVJB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	13
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	0
XLogP3	0
XLogP	4.06
logP	4.2861
PSA	55.4
MR	90.3387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.73096
PM7_Total_Energy_ev	-3702.74825
PM7_Electronic_Energy_ev	-26039.07443
PM7_Dipole_Debye	1.6939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	0.396
PM7_COSMO_Area_square_ang	400.95
PM7_COSMO_Volue_cubic_ang	423.19
PM7_Electron_Affinity_ev	-0.396
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	2.1383148635235734
OPENEYE_Name	(~{Z})-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]tetradec-9-enamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20)/b6-5-/t16-/m0/s1
AuxInfo	1/1/N:8,12,13,9,2,3,10,14,16,18,17,15,11,5,6,7,4,1,19,21,20,22/F:m/rA:53cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s1s5;;s2;s3;s4;s8;s9s12;s10;s11;s14;s15;s16s17;s4s7;d1;d4;s1s6;s2;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.308,.9518,0;.1128,-10.6921,0;-.8004,-10.2846,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.5275,-14.6705,0;.2165,-11.6867,0;-.904,-9.2899,0;-1.526,-3.3223,0;.4238,-13.6759,0;.3201,-12.6813,0;-1.0077,-8.2953,0;-1.4223,-4.3169,0;-1.1113,-7.3007,0;-1.3187,-5.3115,0;-1.215,-6.3061,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.5176,-10.3986,0;-1.2051,-10.5781,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0302,-14.7224,0;1.0248,-14.6187,0;.5793,-15.1678,0;-.2808,-11.7385,0;.7138,-11.6349,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.9211,-13.6241,0;-.0735,-13.7278,0;-.1772,-12.7331,0;.8175,-12.6295,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;-.3635,-1.9443,0;
Duplicates	ChEBI187356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187356.sdf