CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2743_s0_p7 (805)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey AAZRLGLWPJJDGC-KCIGFBQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 46

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 0.59

logP 1.2455

PSA 50.97

MR 78.0185

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.17253

PM7_Total_Energy_ev -3327.86695

PM7_Electronic_Energy_ev -27588.66421

PM7_Dipole_Debye 10.49055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.193

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 258.29

PM7_COSMO_Volue_cubic_ang 324.28

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 13.193

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -8.576

PM7_Electronigativity_ev 8.576

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 7.964888022525449

OPENEYE_Name (1~{R},2~{R},6~{S},10~{S},11~{S},13~{S},16~{S})-10-hydroxy-16-methyl-14-oxa-6-azoniapentacyclo[8.7.0.0^{1,6}.0^{2,13}.0^{11,16}]heptadec-8-en-15-one

SMILES C1=CC2(C3CC4C5C2(CC3(C(=O)O4)C)[NH+](C1)CCC5)O

Canonical_SMILES O=C1O[C@H]2C[C@H]3[C@]1(C)C[C@@]14[C@H]2CCC[N@H+]4CC=C[C@]31O

InChI 1/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/p+1/t10-,11-,12-,14-,15+,16-/m0/s1

AuxInfo 1/1/N:16,5,1,6,2,9,4,7,8,10,12,11,3,14,15,13,17,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s5;s6;s7;s7s10;s2s11;s3s8s11;s8s10s13;s14;s4s9s15;d3;s3s12;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s20;s17;/rC:;-.5,.866,0;.9135,4.1278,0;.618,-.1701,0;2.9344,1.1083,0;2.6254,2.0594,0;.3601,3.4263,0;1.4781,2.3902,0;2.2653,.3652,0;1.6473,2.2673,0;-.309,2.6831,0;1.3383,3.2183,0;0,1.7321,0;.809,3.1333,0;.9781,1.5241,0;.4452,1.4215,0;1.2872,.5731,0;1.8271,4.5346,0;.1045,4.7156,0;-1.7404,1.915,0;-.25,-.433,0;-1,.866,0;1.0421,-.435,0;.4307,-.6337,0;3.3759,1.3431,0;3.2423,.7143,0;2.6429,2.5591,0;3.1206,2.129,0;-.0639,3.6912,0;.5474,3.8898,0;1.8127,2.7617,0;1.8827,2.0963,0;2.6893,.1002,0;2.078,-.0984,0;1.8018,1.7918,0;-.7981,2.7871,0;1.6728,3.5899,0;-.0439,1.5255,0;.9342,1.3176,0;.3412,.9325,0;-2.0343,1.5105,0;.7981,.677,0;

Duplicates ChEBI2743_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	AAZRLGLWPJJDGC-KCIGFBQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	46
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	0.59
logP	1.2455
PSA	50.97
MR	78.0185
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.17253
PM7_Total_Energy_ev	-3327.86695
PM7_Electronic_Energy_ev	-27588.66421
PM7_Dipole_Debye	10.49055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.193
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	258.29
PM7_COSMO_Volue_cubic_ang	324.28
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	13.193
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-8.576
PM7_Electronigativity_ev	8.576
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	7.964888022525449
OPENEYE_Name	(1~{R},2~{R},6~{S},10~{S},11~{S},13~{S},16~{S})-10-hydroxy-16-methyl-14-oxa-6-azoniapentacyclo[8.7.0.0^{1,6}.0^{2,13}.0^{11,16}]heptadec-8-en-15-one
SMILES	C1=CC2(C3CC4C5C2(CC3(C(=O)O4)C)[NH+](C1)CCC5)O
Canonical_SMILES	O=C1O[C@H]2C[C@H]3[C@]1(C)C[C@@]14[C@H]2CCC[N@H+]4CC=C[C@]31O
InChI	1/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/p+1/t10-,11-,12-,14-,15+,16-/m0/s1
AuxInfo	1/1/N:16,5,1,6,2,9,4,7,8,10,12,11,3,14,15,13,17,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s5;s6;s7;s7s10;s2s11;s3s8s11;s8s10s13;s14;s4s9s15;d3;s3s12;s13;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s16;s20;s17;/rC:;-.5,.866,0;.9135,4.1278,0;.618,-.1701,0;2.9344,1.1083,0;2.6254,2.0594,0;.3601,3.4263,0;1.4781,2.3902,0;2.2653,.3652,0;1.6473,2.2673,0;-.309,2.6831,0;1.3383,3.2183,0;0,1.7321,0;.809,3.1333,0;.9781,1.5241,0;.4452,1.4215,0;1.2872,.5731,0;1.8271,4.5346,0;.1045,4.7156,0;-1.7404,1.915,0;-.25,-.433,0;-1,.866,0;1.0421,-.435,0;.4307,-.6337,0;3.3759,1.3431,0;3.2423,.7143,0;2.6429,2.5591,0;3.1206,2.129,0;-.0639,3.6912,0;.5474,3.8898,0;1.8127,2.7617,0;1.8827,2.0963,0;2.6893,.1002,0;2.078,-.0984,0;1.8018,1.7918,0;-.7981,2.7871,0;1.6728,3.5899,0;-.0439,1.5255,0;.9342,1.3176,0;.3412,.9325,0;-2.0343,1.5105,0;.7981,.677,0;
Duplicates	ChEBI2743_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2743_s0_p7.sdf