CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9121_p7 (4103)

Formula C₁₆H₂₆NO₃

MW 280.39

InChIKey SWDKDXWGADMDSP-RYTDALFKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.248

PSA 61.97

MR 80.6833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.61824

PM7_Total_Energy_ev -3383.25547

PM7_Electronic_Energy_ev -28722.87624

PM7_Dipole_Debye 6.04768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.514

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 272.04

PM7_COSMO_Volue_cubic_ang 344.84

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 13.514

PM7_Energy_Gap_ev 10.108

PM7_Global_Hardness_ev 5.054

PM7_Global_Softness_ev 0.19786307874950534

PM7_Chemical_Potential_ev -8.46

PM7_Electronigativity_ev 8.46

PM7_Back_Donation_Energy_ev -1.2635

PM7_Electrophilicity_ev 7.080688563514048

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

SMILES C1(=O)CC2CC(CC(C23C14CCC[NH+]4CCC3)O)(C)O

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

InChI 1/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/p+1/fC16H26NO3/h17H/q+1

InChI_3D 1S/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/p+1/t11-,13+,14+,15-,16+/m1/s1

AuxInfo 1/1/N:16,4,3,6,5,10,9,2,7,8,11,1,12,15,14,13,17,18,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s3;s4;s2s7;s8;s1s5;s6s11s12s13;s7s8;s15;s9s10s13;d1;s12;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s19;s20;s17;/rC:;-.309,-.9511,0;.191,1.4013,0;2.9563,-.4158,0;.0865,.4067,0;2.2872,-1.159,0;.6045,-2.5334,0;2.3271,-2.3523,0;1.1691,1.6092,0;2.6473,.5352,0;.5,-1.5388,0;2.2226,-1.3578,0;1,0,0;1.309,-.9511,0;1.5181,-2.9401,0;.9589,-3.7691,0;1.6691,.7431,0;-.5878,.809,0;2.4645,-.3875,0;2.7769,-4.1558,0;-.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;.4836,-3.0185,0;.1057,-2.4985,0;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;.5,-1.0388,0;2.7213,-1.3927,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;2.1048,-.0402,0;3.2576,-4.0179,0;1.1719,.7954,0;

Duplicates ChEBI9121_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.sdf

Formula	C₁₆H₂₆NO₃
MW	280.39
InChIKey	SWDKDXWGADMDSP-RYTDALFKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.248
PSA	61.97
MR	80.6833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.61824
PM7_Total_Energy_ev	-3383.25547
PM7_Electronic_Energy_ev	-28722.87624
PM7_Dipole_Debye	6.04768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.514
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	272.04
PM7_COSMO_Volue_cubic_ang	344.84
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	13.514
PM7_Energy_Gap_ev	10.108
PM7_Global_Hardness_ev	5.054
PM7_Global_Softness_ev	0.19786307874950534
PM7_Chemical_Potential_ev	-8.46
PM7_Electronigativity_ev	8.46
PM7_Back_Donation_Energy_ev	-1.2635
PM7_Electrophilicity_ev	7.080688563514048
OPENEYE_Name	(1~{R},4~{S},6~{S},8~{S},9~{S},13~{S})-6,8-dihydroxy-6-methyl-13-azoniatetracyclo[7.7.0.0^{1,13}.0^{4,9}]hexadecan-2-one
SMILES	C1(=O)CC2CC(CC(C23C14CCC[NH+]4CCC3)O)(C)O
Canonical_SMILES	O[C@H]1C[C@@](C)(O)C[C@@H]2[C@@]31CCC[N@@H+]1[C@@]3(CCC1)C(=O)C2
InChI	1/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/p+1/fC16H26NO3/h17H/q+1
InChI_3D	1S/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/p+1/t11-,13+,14+,15-,16+/m1/s1
AuxInfo	1/1/N:16,4,3,6,5,10,9,2,7,8,11,1,12,15,14,13,17,18,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s3;s4;s2s7;s8;s1s5;s6s11s12s13;s7s8;s15;s9s10s13;d1;s12;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s19;s20;s17;/rC:;-.309,-.9511,0;.191,1.4013,0;2.9563,-.4158,0;.0865,.4067,0;2.2872,-1.159,0;.6045,-2.5334,0;2.3271,-2.3523,0;1.1691,1.6092,0;2.6473,.5352,0;.5,-1.5388,0;2.2226,-1.3578,0;1,0,0;1.309,-.9511,0;1.5181,-2.9401,0;.9589,-3.7691,0;1.6691,.7431,0;-.5878,.809,0;2.4645,-.3875,0;2.7769,-4.1558,0;-.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;.4836,-3.0185,0;.1057,-2.4985,0;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;.5,-1.0388,0;2.7213,-1.3927,0;1.3734,-4.0487,0;.6793,-4.1837,0;.5444,-3.4895,0;2.1048,-.0402,0;3.2576,-4.0179,0;1.1719,.7954,0;
Duplicates	ChEBI9121_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9121_p7.sdf