CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182185_s0_p7 (97412)

Formula C₁₆H₂₇N₂O₂

MW 279.4

InChIKey FNCNQQDYISRCJG-UXAZJNQRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 2.1025

PSA 46.18

MR 87.8892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.73335

PM7_Total_Energy_ev -3282.51876

PM7_Electronic_Energy_ev -27355.62887

PM7_Dipole_Debye 22.88861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.243

PM7_LUMO_Energy_ev -4.725

PM7_COSMO_Area_square_ang 287.81

PM7_COSMO_Volue_cubic_ang 355.45

PM7_Electron_Affinity_ev 4.725

PM7_Ionization_Energy_ev 11.243

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -7.984

PM7_Electronigativity_ev 7.984

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 9.779726296409942

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

SMILES C(=O)(C1CCCC2[NH+]1CC3CC2C[NH+]4C3CCCC4)[O-]

Canonical_SMILES OC(=O)[C@H]1CCC[C@@H]2[N@H+]1C[C@H]1C[C@H]2C[N@@H+]2[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)/p+1/fC16H27N2O2/h17-18H/q+1

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)/p+2/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:m/E:m/rA:47cCCCCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/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;2.0438,.8918,0;4.8524,1.3059,0;

Duplicates ChEBI182185_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.sdf

Formula	C₁₆H₂₇N₂O₂
MW	279.4
InChIKey	FNCNQQDYISRCJG-UXAZJNQRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	2.1025
PSA	46.18
MR	87.8892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.73335
PM7_Total_Energy_ev	-3282.51876
PM7_Electronic_Energy_ev	-27355.62887
PM7_Dipole_Debye	22.88861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.243
PM7_LUMO_Energy_ev	-4.725
PM7_COSMO_Area_square_ang	287.81
PM7_COSMO_Volue_cubic_ang	355.45
PM7_Electron_Affinity_ev	4.725
PM7_Ionization_Energy_ev	11.243
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-7.984
PM7_Electronigativity_ev	7.984
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	9.779726296409942
OPENEYE_Name	(1~{S},2~{S},6~{R},7~{R},9~{R},10~{S},15~{R})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane-6-carboxylate
SMILES	C(=O)(C1CCCC2[NH+]1CC3CC2C[NH+]4C3CCCC4)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCC[C@@H]2[N@H+]1C[C@H]1C[C@H]2C[N@@H+]2[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)/p+1/fC16H27N2O2/h17-18H/q+1
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)/p+2/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:m/E:m/rA:47cCCCCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;s18;/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;2.0438,.8918,0;4.8524,1.3059,0;
Duplicates	ChEBI182185_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182185_s0_p7.sdf