CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182185_s0_p0 (97411)

Formula C₁₆H₂₆N₂O₂

MW 278.39

InChIKey FNCNQQDYISRCJG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 1.6741

PSA 43.78

MR 85.9638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.62015

PM7_Total_Energy_ev -3276.87359

PM7_Electronic_Energy_ev -26854.67604

PM7_Dipole_Debye 2.09545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev 0.606

PM7_COSMO_Area_square_ang 288.91

PM7_COSMO_Volue_cubic_ang 350.24

PM7_Electron_Affinity_ev -0.606

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -3.825

PM7_Electronigativity_ev 3.825

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 1.6509394041976981

OPENEYE_Name (1~{S},2~{S},6~{R},7~{R},9~{R},10~{S},15~{R})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane-6-carboxylic acid

SMILES C(=O)(C1CCCC2N1CC3CC2CN4C3CCCC4)O

Canonical_SMILES OC(=O)[C@H]1CCC[C@@H]2N1C[C@H]1C[C@H]2CN2[C@H]1CCCC2

InChI 1/C16H26N2O2/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11/h11-15H,1-10H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H26N2O2/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11/h11-15H,1-10H2,(H,19,20)/t11-,12+,13-,14-,15+/m0/s1

AuxInfo 1/1/N:2,4,3,6,7,5,9,8,10,11,13,14,16,15,12,1,17,18,19,20/E:(19,20)/F:2,4,3,6,7,5,9,8,10,11,13,14,16,15,12,1,17,18,20,19/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;;s4;;;s1s5;s8s10;s8s11;s7s13;s6s14;s9s10s16;s11s12s15;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;/rC:7.2746,.2895,0;.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;1.5496,-.8954,0;4.5867,2.6493,0;3.5826,.8787,0;.5179,.8914,0;2.0494,1.7695,0;4.0852,-.0094,0;5.6268,.8787,0;3.0749,1.7695,0;3.0853,.0033,0;4.0856,1.7563,0;2.0598,-.0019,0;1.5438,.8915,0;4.6057,.871,0;7.4538,-.6944,0;8.037,.9366,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;5.5432,.3857,0;3.0782,2.2695,0;3.0834,-.4967,0;4.5856,1.7613,0;1.5598,-.0031,0;8.5078,.7682,0;

Duplicates ChEBI182185_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.sdf

Formula	C₁₆H₂₆N₂O₂
MW	278.39
InChIKey	FNCNQQDYISRCJG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	1.6741
PSA	43.78
MR	85.9638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.62015
PM7_Total_Energy_ev	-3276.87359
PM7_Electronic_Energy_ev	-26854.67604
PM7_Dipole_Debye	2.09545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	0.606
PM7_COSMO_Area_square_ang	288.91
PM7_COSMO_Volue_cubic_ang	350.24
PM7_Electron_Affinity_ev	-0.606
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-3.825
PM7_Electronigativity_ev	3.825
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	1.6509394041976981
OPENEYE_Name	(1~{S},2~{S},6~{R},7~{R},9~{R},10~{S},15~{R})-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane-6-carboxylic acid
SMILES	C(=O)(C1CCCC2N1CC3CC2CN4C3CCCC4)O
Canonical_SMILES	OC(=O)[C@H]1CCC[C@@H]2N1C[C@H]1C[C@H]2CN2[C@H]1CCCC2
InChI	1/C16H26N2O2/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11/h11-15H,1-10H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H26N2O2/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11/h11-15H,1-10H2,(H,19,20)/t11-,12+,13-,14-,15+/m0/s1
AuxInfo	1/1/N:2,4,3,6,7,5,9,8,10,11,13,14,16,15,12,1,17,18,19,20/E:(19,20)/F:2,4,3,6,7,5,9,8,10,11,13,14,16,15,12,1,17,18,20,19/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;;s4;;;s1s5;s8s10;s8s11;s7s13;s6s14;s9s10s16;s11s12s15;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;/rC:7.2746,.2895,0;.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;1.5496,-.8954,0;4.5867,2.6493,0;3.5826,.8787,0;.5179,.8914,0;2.0494,1.7695,0;4.0852,-.0094,0;5.6268,.8787,0;3.0749,1.7695,0;3.0853,.0033,0;4.0856,1.7563,0;2.0598,-.0019,0;1.5438,.8915,0;4.6057,.871,0;7.4538,-.6944,0;8.037,.9366,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;5.5432,.3857,0;3.0782,2.2695,0;3.0834,-.4967,0;4.5856,1.7613,0;1.5598,-.0031,0;8.5078,.7682,0;
Duplicates	ChEBI182185_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p0.sdf