CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9120_p7 (4101)

Formula C₁₆H₂₆NO₄

MW 296.39

InChIKey YCOAYVRPLHVBDP-YRCZFQOJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.2188

PSA 82.2

MR 81.8451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.97952

PM7_Total_Energy_ev -3678.36607

PM7_Electronic_Energy_ev -31410.37217

PM7_Dipole_Debye 6.73435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.211

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 276.9

PM7_COSMO_Volue_cubic_ang 355.7

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 13.211

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -8.456

PM7_Electronigativity_ev 8.456

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 7.51881556256572

OPENEYE_Name (1~{R},4~{S},5~{R},6~{R},8~{S},9~{S},13~{R})-5,6,8-trihydroxy-6-methyl-13-azoniatetracyclo[7.7.0.0^{1,13}.0^{4,9}]hexadecan-2-one

SMILES C1(=O)CC2C(C(CC(C23C14CCC[NH+]4CCC3)O)(C)O)O

Canonical_SMILES O[C@H]1C[C@@](C)(O)[C@@H]([C@@H]2[C@@]31CCC[N@H+]1[C@@]3(CCC1)C(=O)C2)O

InChI 1/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/p+1/fC16H26NO4/h17H/q+1

InChI_3D 1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/p+1/t10-,12+,13-,14-,15-,16+/m1/s1

AuxInfo 1/1/N:16,4,3,6,5,9,8,2,7,10,1,11,12,15,14,13,17,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s3;s4;s2;s7;s10;s1s5;s6s10s11s13;s7s12;s15;s8s9s13;d1;s11;s12;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s19;s20;s21;s17;/rC:;-.309,-.9511,0;.191,1.4013,0;2.9563,-.4158,0;.0865,.4067,0;2.2872,-1.159,0;2.3271,-2.3523,0;1.1691,1.6092,0;2.6473,.5352,0;.5,-1.5388,0;2.2226,-1.3578,0;.6045,-2.5334,0;1,0,0;1.309,-.9511,0;1.5181,-2.9401,0;2.2374,-3.6348,0;1.6691,.7431,0;-.5878,.809,0;2.4645,-.3875,0;.3626,-3.5037,0;.5395,-4.3909,0;-.559,-1.3841,0;-.7658,-.7477,0;-.309,1.4013,0;.1387,1.8985,0;3.3978,-.1811,0;3.2641,-.8098,0;-.0681,-.0688,0;-.4026,.5107,0;2.7112,-1.4239,0;2.0999,-1.6226,0;2.8077,-2.2145,0;2.5463,-2.8017,0;1.0146,2.0847,0;1.6259,1.8125,0;2.6647,1.0349,0;3.1424,.6048,0;.9568,-1.7422,0;2.7213,-1.3927,0;.1057,-2.4985,0;2.5847,-3.2751,0;1.8901,-3.9944,0;2.5971,-3.9821,0;2.1048,-.0402,0;-.118,-3.6415,0;.7587,-4.8403,0;1.1719,.7954,0;

Duplicates ChEBI9120_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.sdf

Formula	C₁₆H₂₆NO₄
MW	296.39
InChIKey	YCOAYVRPLHVBDP-YRCZFQOJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.2188
PSA	82.2
MR	81.8451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.97952
PM7_Total_Energy_ev	-3678.36607
PM7_Electronic_Energy_ev	-31410.37217
PM7_Dipole_Debye	6.73435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.211
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	276.9
PM7_COSMO_Volue_cubic_ang	355.7
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	13.211
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-8.456
PM7_Electronigativity_ev	8.456
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	7.51881556256572
OPENEYE_Name	(1~{R},4~{S},5~{R},6~{R},8~{S},9~{S},13~{R})-5,6,8-trihydroxy-6-methyl-13-azoniatetracyclo[7.7.0.0^{1,13}.0^{4,9}]hexadecan-2-one
SMILES	C1(=O)CC2C(C(CC(C23C14CCC[NH+]4CCC3)O)(C)O)O
Canonical_SMILES	O[C@H]1C[C@@](C)(O)[C@@H]([C@@H]2[C@@]31CCC[N@H+]1[C@@]3(CCC1)C(=O)C2)O
InChI	1/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/p+1/fC16H26NO4/h17H/q+1
InChI_3D	1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/p+1/t10-,12+,13-,14-,15-,16+/m1/s1
AuxInfo	1/1/N:16,4,3,6,5,9,8,2,7,10,1,11,12,15,14,13,17,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s3;s4;s2;s7;s10;s1s5;s6s10s11s13;s7s12;s15;s8s9s13;d1;s11;s12;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s19;s20;s21;s17;/rC:;-.309,-.9511,0;.191,1.4013,0;2.9563,-.4158,0;.0865,.4067,0;2.2872,-1.159,0;2.3271,-2.3523,0;1.1691,1.6092,0;2.6473,.5352,0;.5,-1.5388,0;2.2226,-1.3578,0;.6045,-2.5334,0;1,0,0;1.309,-.9511,0;1.5181,-2.9401,0;2.2374,-3.6348,0;1.6691,.7431,0;-.5878,.809,0;2.4645,-.3875,0;.3626,-3.5037,0;.5395,-4.3909,0;-.559,-1.3841,0;-.7658,-.7477,0;-.309,1.4013,0;.1387,1.8985,0;3.3978,-.1811,0;3.2641,-.8098,0;-.0681,-.0688,0;-.4026,.5107,0;2.7112,-1.4239,0;2.0999,-1.6226,0;2.8077,-2.2145,0;2.5463,-2.8017,0;1.0146,2.0847,0;1.6259,1.8125,0;2.6647,1.0349,0;3.1424,.6048,0;.9568,-1.7422,0;2.7213,-1.3927,0;.1057,-2.4985,0;2.5847,-3.2751,0;1.8901,-3.9944,0;2.5971,-3.9821,0;2.1048,-.0402,0;-.118,-3.6415,0;.7587,-4.8403,0;1.1719,.7954,0;
Duplicates	ChEBI9120_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9120_p7.sdf