CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6589_p7 (2917)

Formula C₁₆H₂₇N₂O₂

MW 279.4

InChIKey IPJWEZOVCXECOG-TVYLFEJXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

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 1.79

logP 1.8111

PSA 44.98

MR 86.5165

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.81659

PM7_Total_Energy_ev -3288.02989

PM7_Electronic_Energy_ev -27748.01032

PM7_Dipole_Debye 3.6456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.087

PM7_LUMO_Energy_ev -3.249

PM7_COSMO_Area_square_ang 289.86

PM7_COSMO_Volue_cubic_ang 348.93

PM7_Electron_Affinity_ev 3.249

PM7_Ionization_Energy_ev 13.087

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -8.168

PM7_Electronigativity_ev 8.168

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 6.7814824151250255

OPENEYE_Name (1~{R},7~{S},9~{R},11~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2-aza-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one

SMILES C1(=O)CCCC2N1C3CCC(C4[NH+]3C(C2)CC(C4)C)O

Canonical_SMILES C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3[N@H+]2[C@H](C1)[C@H](O)CC3

InChI 1/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/p+1/fC16H27N2O2/h17H/q+1

InChI_3D 1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,15+/m1/s1

AuxInfo 1/1/N:16,3,4,2,5,6,7,8,9,10,11,12,13,14,15,1,18,17,20,19/F:m/rA:47cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;;;;s7s8;s4s9;s7s9;s8;s5s13;s6;s10;s1s11s15;s12s13s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;s18;/rC:.8727,1.5179,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;4.3484,2.5419,0;2.6179,1.524,0;5.8647,-1.6196,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;1.1975,-.8874,0;.5541,-.8889,0;3.1486,3.4173,0;3.7912,3.4225,0;2.1126,2.4342,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;1.3156,.2538,0;3.0645,.2584,0;3.9198,1.7838,0;4.8414,2.4586,0;3.048,1.779,0;6.3334,-1.4455,0;5.396,-1.7938,0;6.0388,-2.0883,0;5.4252,4.282,0;3.9281,.7824,0;

Duplicates ChEBI6589_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.sdf

Formula	C₁₆H₂₇N₂O₂
MW	279.4
InChIKey	IPJWEZOVCXECOG-TVYLFEJXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
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	1.79
logP	1.8111
PSA	44.98
MR	86.5165
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.81659
PM7_Total_Energy_ev	-3288.02989
PM7_Electronic_Energy_ev	-27748.01032
PM7_Dipole_Debye	3.6456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.087
PM7_LUMO_Energy_ev	-3.249
PM7_COSMO_Area_square_ang	289.86
PM7_COSMO_Volue_cubic_ang	348.93
PM7_Electron_Affinity_ev	3.249
PM7_Ionization_Energy_ev	13.087
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-8.168
PM7_Electronigativity_ev	8.168
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	6.7814824151250255
OPENEYE_Name	(1~{R},7~{S},9~{R},11~{R},13~{R},14~{R},17~{R})-14-hydroxy-11-methyl-2-aza-17-azoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-3-one
SMILES	C1(=O)CCCC2N1C3CCC(C4[NH+]3C(C2)CC(C4)C)O
Canonical_SMILES	C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3[N@H+]2[C@H](C1)[C@H](O)CC3
InChI	1/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/p+1/fC16H27N2O2/h17H/q+1
InChI_3D	1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/p+1/t10-,11+,12-,13-,14-,15+/m1/s1
AuxInfo	1/1/N:16,3,4,2,5,6,7,8,9,10,11,12,13,14,15,1,18,17,20,19/F:m/rA:47cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;;;;s7s8;s4s9;s7s9;s8;s5s13;s6;s10;s1s11s15;s12s13s15;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s20;s18;/rC:.8727,1.5179,0;.0014,1.0126,0;;.8749,-.5054,0;3.473,3.0368,0;2.604,2.5267,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;4.3484,2.5419,0;2.6179,1.524,0;5.8647,-1.6196,0;1.7483,1.0172,0;3.4933,1.0293,0;.8697,2.5179,0;4.9336,4.1912,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;1.1975,-.8874,0;.5541,-.8889,0;3.1486,3.4173,0;3.7912,3.4225,0;2.1126,2.4342,0;2.4286,2.9949,0;4.7023,-.8728,0;4.0595,-.8763,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;1.3156,.2538,0;3.0645,.2584,0;3.9198,1.7838,0;4.8414,2.4586,0;3.048,1.779,0;6.3334,-1.4455,0;5.396,-1.7938,0;6.0388,-2.0883,0;5.4252,4.282,0;3.9281,.7824,0;
Duplicates	ChEBI6589_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6589_p7.sdf