CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32117_p7 (10047)

Formula C₁₆H₂₀NO₃

MW 274.34

InChIKey OYSGWKOGUVOGFQ-XWWJVXIZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.6994

PSA 54.13

MR 80.5405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.24094

PM7_Total_Energy_ev -3299.85815

PM7_Electronic_Energy_ev -25280.74571

PM7_Dipole_Debye 14.16097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.607

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 278.2

PM7_COSMO_Volue_cubic_ang 325.52

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 11.607

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 7.794228793774319

OPENEYE_Name (1~{S},4~{R},12~{S},14~{R})-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol

SMILES c1cc(c2c3c1C[NH+](CCC34C=CC(CC4O2)O)C)O

Canonical_SMILES O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)C[N@@H+](CC2)C

InChI 1/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/p+1/fC16H20NO3/h17H/q+1

InChI_3D 1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1

AuxInfo 1/1/N:16,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,17,20,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12s16;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s19;s20;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;3.6038,2.4159,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;3.2637,2.7825,0;3.9438,2.0494,0;3.9703,2.756,0;-.25,-3.0311,0;5.6842,-1.7104,0;2.0709,1.6586,0;

Duplicates ChEBI32117_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.sdf

Formula	C₁₆H₂₀NO₃
MW	274.34
InChIKey	OYSGWKOGUVOGFQ-XWWJVXIZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.6994
PSA	54.13
MR	80.5405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.24094
PM7_Total_Energy_ev	-3299.85815
PM7_Electronic_Energy_ev	-25280.74571
PM7_Dipole_Debye	14.16097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.607
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	278.2
PM7_COSMO_Volue_cubic_ang	325.52
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	11.607
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	7.794228793774319
OPENEYE_Name	(1~{S},4~{R},12~{S},14~{R})-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol
SMILES	c1cc(c2c3c1C[NH+](CCC34C=CC(CC4O2)O)C)O
Canonical_SMILES	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)C[N@@H+](CC2)C
InChI	1/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/p+1/fC16H20NO3/h17H/q+1
InChI_3D	1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1
AuxInfo	1/1/N:16,1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,17,20,19,18/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;;s9s12s16;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s19;s20;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;3.6038,2.4159,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;3.2637,2.7825,0;3.9438,2.0494,0;3.9703,2.756,0;-.25,-3.0311,0;5.6842,-1.7104,0;2.0709,1.6586,0;
Duplicates	ChEBI32117_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32117_p7.sdf