CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8813_p7 (3946)

Formula C₁₅H₂₈N₂O

MW 252.4

InChIKey JMXNBIDTNISOTA-SMGZQSFPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.6201

PSA 29.11

MR 82.4722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 350.67622

PM7_Total_Energy_ev -2870.78141

PM7_Electronic_Energy_ev -23968.66564

PM7_Dipole_Debye 1.02287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.658

PM7_LUMO_Energy_ev -7.02

PM7_COSMO_Area_square_ang 273.39

PM7_COSMO_Volue_cubic_ang 331.16

PM7_Electron_Affinity_ev 7.02

PM7_Ionization_Energy_ev 17.658

PM7_Energy_Gap_ev 10.638

PM7_Global_Hardness_ev 5.319

PM7_Global_Softness_ev 0.18800526414739613

PM7_Chemical_Potential_ev -12.339

PM7_Electronigativity_ev 12.339

PM7_Back_Donation_Energy_ev -1.32975

PM7_Electrophilicity_ev 14.31198730964467

OPENEYE_Name (1~{R},2~{S},3~{S},7~{R},9~{S},10~{S},15~{S})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-3-ol

SMILES C1CC[NH+]2CC3CC(C2C1)C[NH+]4C3C(CCC4)O

Canonical_SMILES O[C@H]1CCC[N@H+]2[C@H]1[C@@H]1C[C@@H](C2)[C@H]2[N@H+](C1)CCCC2

InChI 1/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/fC15H28N2O/h16-17H/q+2

InChI_3D 1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/t11-,12+,13-,14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,10,9,12,11,13,15,14,16,17,18/F:m/rA:46cCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s2;s3;;;s6s9;s6s10;s4s12;s11;s5s14;s7s9s13;s8s10s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s16;s17;/rC:.5159,-.8934,0;;6.1356,1.7696,0;1.5496,-.8954,0;5.6156,2.655,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;4.5867,2.6493,0;1.5438,.8915,0;4.6057,.871,0;2.9363,3.2313,0;.6021,-1.3859,0;.046,-1.0641,0;-.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;5.5257,3.1469,0;6.0843,2.8292,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;2.8237,1.3372,0;3.0834,-.4967,0;1.5598,-.0031,0;3.8358,2.1894,0;4.6697,3.1424,0;2.8446,3.7229,0;2.0438,.8918,0;4.8524,1.3059,0;

Duplicates ChEBI8813_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.sdf

Formula	C₁₅H₂₈N₂O
MW	252.4
InChIKey	JMXNBIDTNISOTA-SMGZQSFPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.6201
PSA	29.11
MR	82.4722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	350.67622
PM7_Total_Energy_ev	-2870.78141
PM7_Electronic_Energy_ev	-23968.66564
PM7_Dipole_Debye	1.02287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.658
PM7_LUMO_Energy_ev	-7.02
PM7_COSMO_Area_square_ang	273.39
PM7_COSMO_Volue_cubic_ang	331.16
PM7_Electron_Affinity_ev	7.02
PM7_Ionization_Energy_ev	17.658
PM7_Energy_Gap_ev	10.638
PM7_Global_Hardness_ev	5.319
PM7_Global_Softness_ev	0.18800526414739613
PM7_Chemical_Potential_ev	-12.339
PM7_Electronigativity_ev	12.339
PM7_Back_Donation_Energy_ev	-1.32975
PM7_Electrophilicity_ev	14.31198730964467
OPENEYE_Name	(1~{R},2~{S},3~{S},7~{R},9~{S},10~{S},15~{S})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-3-ol
SMILES	C1CC[NH+]2CC3CC(C2C1)C[NH+]4C3C(CCC4)O
Canonical_SMILES	O[C@H]1CCC[N@H+]2[C@H]1[C@@H]1C[C@@H](C2)[C@H]2[N@H+](C1)CCCC2
InChI	1/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/fC15H28N2O/h16-17H/q+2
InChI_3D	1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/t11-,12+,13-,14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,10,9,12,11,13,15,14,16,17,18/F:m/rA:46cCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s2;s3;;;s6s9;s6s10;s4s12;s11;s5s14;s7s9s13;s8s10s14;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s16;s17;/rC:.5159,-.8934,0;;6.1356,1.7696,0;1.5496,-.8954,0;5.6156,2.655,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;4.5867,2.6493,0;1.5438,.8915,0;4.6057,.871,0;2.9363,3.2313,0;.6021,-1.3859,0;.046,-1.0641,0;-.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;5.5257,3.1469,0;6.0843,2.8292,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;2.8237,1.3372,0;3.0834,-.4967,0;1.5598,-.0031,0;3.8358,2.1894,0;4.6697,3.1424,0;2.8446,3.7229,0;2.0438,.8918,0;4.8524,1.3059,0;
Duplicates	ChEBI8813_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8813_p7.sdf