CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6634_p7 (2964)

Formula C₁₇H₂₆NO₂

MW 276.4

InChIKey ADRPSBGLUHNVOU-NWDWIWQJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.0126

PSA 41.74

MR 83.7785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.5371

PM7_Total_Energy_ev -3210.42959

PM7_Electronic_Energy_ev -26667.11936

PM7_Dipole_Debye 10.04831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.526

PM7_LUMO_Energy_ev -3.463

PM7_COSMO_Area_square_ang 290.89

PM7_COSMO_Volue_cubic_ang 354.04

PM7_Electron_Affinity_ev 3.463

PM7_Ionization_Energy_ev 12.526

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -7.9945

PM7_Electronigativity_ev 7.9945

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 7.051972884254662

OPENEYE_Name (1~{S},3~{S},5~{R},8~{S},9~{R},10~{S},12~{S})-10-hydroxy-5,14-dimethyl-5-azoniatetracyclo[7.7.0.0^{1,12}.0^{3,8}]hexadec-14-en-16-one

SMILES C1=C(CC2CC(C3C2(C1=O)CC4C3CC[NH+](C4)C)O)C

Canonical_SMILES C[N@@H+]1CC[C@H]2[C@@H](C1)C[C@@]13[C@@H]2[C@@H](O)C[C@@H]1CC(=CC3=O)C

InChI 1/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/p+1/fC17H26NO2/h18H/q+1

InChI_3D 1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/p+1/t11-,12+,13+,14+,16+,17-/m1/s1

AuxInfo 1/1/N:16,17,5,8,4,1,6,7,9,2,12,10,11,14,3,13,15,18,20,19/F:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;;s4s6;s5;s7s9s11;s11;s6s13;s3s7s10s13;s2;;s8s9s17;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.9563,0,0;1.6691,2.4752,0;1.3955,-.1285,0;4.2653,-.9511,0;2.618,-1.4863,0;1,1.7321,0;2.9781,.2079,0;2.309,-.5352,0;2.4781,1.0739,0;2.5827,2.0685,0;1.5,.866,0;-1.5,.866,0;5.0803,-2.6216,0;3.5962,-1.6942,0;1.5,-.866,0;3.1235,3.7328,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;3.9737,.4997,0;4.4514,.0696,0;1.2646,2.7691,0;1.9191,2.9082,0;1.241,-.604,0;.9064,-.0245,0;4.7068,-.7163,0;4.5731,-1.3451,0;2.6006,-1.986,0;2.1229,-1.5559,0;.75,1.299,0;2.4809,.2602,0;2.7981,-.6392,0;2.9672,1.1779,0;3.0718,1.9645,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;5.3452,-2.1975,0;4.8153,-3.0456,0;5.5043,-2.8865,0;3.6125,3.8368,0;3.4089,-2.1578,0;

Duplicates ChEBI6634_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.sdf

Formula	C₁₇H₂₆NO₂
MW	276.4
InChIKey	ADRPSBGLUHNVOU-NWDWIWQJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.0126
PSA	41.74
MR	83.7785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.5371
PM7_Total_Energy_ev	-3210.42959
PM7_Electronic_Energy_ev	-26667.11936
PM7_Dipole_Debye	10.04831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.526
PM7_LUMO_Energy_ev	-3.463
PM7_COSMO_Area_square_ang	290.89
PM7_COSMO_Volue_cubic_ang	354.04
PM7_Electron_Affinity_ev	3.463
PM7_Ionization_Energy_ev	12.526
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-7.9945
PM7_Electronigativity_ev	7.9945
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	7.051972884254662
OPENEYE_Name	(1~{S},3~{S},5~{R},8~{S},9~{R},10~{S},12~{S})-10-hydroxy-5,14-dimethyl-5-azoniatetracyclo[7.7.0.0^{1,12}.0^{3,8}]hexadec-14-en-16-one
SMILES	C1=C(CC2CC(C3C2(C1=O)CC4C3CC[NH+](C4)C)O)C
Canonical_SMILES	C[N@@H+]1CC[C@H]2[C@@H](C1)C[C@@]13[C@@H]2[C@@H](O)C[C@@H]1CC(=CC3=O)C
InChI	1/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/p+1/fC17H26NO2/h18H/q+1
InChI_3D	1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/p+1/t11-,12+,13+,14+,16+,17-/m1/s1
AuxInfo	1/1/N:16,17,5,8,4,1,6,7,9,2,12,10,11,14,3,13,15,18,20,19/F:m/rA:46cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s5;;s4s6;s5;s7s9s11;s11;s6s13;s3s7s10s13;s2;;s8s9s17;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.9563,0,0;1.6691,2.4752,0;1.3955,-.1285,0;4.2653,-.9511,0;2.618,-1.4863,0;1,1.7321,0;2.9781,.2079,0;2.309,-.5352,0;2.4781,1.0739,0;2.5827,2.0685,0;1.5,.866,0;-1.5,.866,0;5.0803,-2.6216,0;3.5962,-1.6942,0;1.5,-.866,0;3.1235,3.7328,0;-.25,-.433,0;-.4698,1.9031,0;.0868,2.2245,0;3.9737,.4997,0;4.4514,.0696,0;1.2646,2.7691,0;1.9191,2.9082,0;1.241,-.604,0;.9064,-.0245,0;4.7068,-.7163,0;4.5731,-1.3451,0;2.6006,-1.986,0;2.1229,-1.5559,0;.75,1.299,0;2.4809,.2602,0;2.7981,-.6392,0;2.9672,1.1779,0;3.0718,1.9645,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;5.3452,-2.1975,0;4.8153,-3.0456,0;5.5043,-2.8865,0;3.6125,3.8368,0;3.4089,-2.1578,0;
Duplicates	ChEBI6634_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6634_p7.sdf