CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32309_s0_p7 (10233)

Formula C₁₇H₂₂NO₃

MW 288.37

InChIKey RAWVDDAJSCCYHU-XKDPIQLZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.2428

PSA 35.43

MR 83.2927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.93795

PM7_Total_Energy_ev -3448.89054

PM7_Electronic_Energy_ev -27083.10861

PM7_Dipole_Debye 9.67266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.497

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 295.4

PM7_COSMO_Volue_cubic_ang 341.25

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 11.497

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -7.4605

PM7_Electronigativity_ev 7.4605

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 6.894470488046575

OPENEYE_Name (1~{R},9~{R},10~{S},13~{R},15~{S})-4,5-dimethoxy-14-oxa-9-azoniapentacyclo[7.6.2.0^{1,10}.0^{2,7}.0^{13,15}]heptadeca-2,4,6-triene

SMILES c1c2c(cc(c1OC)OC)C34CC[NH+](C2)C3CCC5C4O5

Canonical_SMILES COc1cc2c(cc1OC)C[N@@H+]1[C@@H]3[C@]2(CC1)[C@@H]1O[C@@H]1CC3

InChI 1/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/fC17H22NO3/h18H/q+1

InChI_3D 1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15+,16-,17-/m1/s1

AuxInfo 1/1/N:16,17,9,8,10,11,1,2,7,3,4,13,5,6,12,14,15,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;;s10;s8;s9;s13;s4s10s12s14;;;s7s11s12;s13s14;s5s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-2.7872,3.757,0;-.5219,2.3902,0;-.2128,1.4391,0;-.191,3.5491,0;-1,4.1369,0;-1.5,2.5981,0;-.882,.696,0;-1.8601,.9039,0;-.5,2.5981,0;2.5,-.866,0;3,1.7321,0;-1.809,3.5491,0;-1.5511,-.0472,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-3.2112,4.022,0;-2.5999,4.2206,0;-.5044,2.8899,0;-.0267,2.4598,0;.2286,1.6738,0;.095,1.0451,0;.059,3.9821,0;.2658,3.3458,0;-1.3346,4.5085,0;-.6654,4.5085,0;-1.8346,2.2265,0;-1.2165,.3244,0;-2.3356,.7494,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.9821,0;3.25,2.1651,0;3.433,1.482,0;-1.913,4.0382,0;

Duplicates ChEBI32309_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.sdf

Formula	C₁₇H₂₂NO₃
MW	288.37
InChIKey	RAWVDDAJSCCYHU-XKDPIQLZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.2428
PSA	35.43
MR	83.2927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.93795
PM7_Total_Energy_ev	-3448.89054
PM7_Electronic_Energy_ev	-27083.10861
PM7_Dipole_Debye	9.67266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.497
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	295.4
PM7_COSMO_Volue_cubic_ang	341.25
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	11.497
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-7.4605
PM7_Electronigativity_ev	7.4605
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	6.894470488046575
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R},15~{S})-4,5-dimethoxy-14-oxa-9-azoniapentacyclo[7.6.2.0^{1,10}.0^{2,7}.0^{13,15}]heptadeca-2,4,6-triene
SMILES	c1c2c(cc(c1OC)OC)C34CC[NH+](C2)C3CCC5C4O5
Canonical_SMILES	COc1cc2c(cc1OC)C[N@@H+]1[C@@H]3[C@]2(CC1)[C@@H]1O[C@@H]1CC3
InChI	1/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/fC17H22NO3/h18H/q+1
InChI_3D	1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15+,16-,17-/m1/s1
AuxInfo	1/1/N:16,17,9,8,10,11,1,2,7,3,4,13,5,6,12,14,15,18,20,21,19/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;;s10;s8;s9;s13;s4s10s12s14;;;s7s11s12;s13s14;s5s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-2.7872,3.757,0;-.5219,2.3902,0;-.2128,1.4391,0;-.191,3.5491,0;-1,4.1369,0;-1.5,2.5981,0;-.882,.696,0;-1.8601,.9039,0;-.5,2.5981,0;2.5,-.866,0;3,1.7321,0;-1.809,3.5491,0;-1.5511,-.0472,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-3.2112,4.022,0;-2.5999,4.2206,0;-.5044,2.8899,0;-.0267,2.4598,0;.2286,1.6738,0;.095,1.0451,0;.059,3.9821,0;.2658,3.3458,0;-1.3346,4.5085,0;-.6654,4.5085,0;-1.8346,2.2265,0;-1.2165,.3244,0;-2.3356,.7494,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.9821,0;3.25,2.1651,0;3.433,1.482,0;-1.913,4.0382,0;
Duplicates	ChEBI32309_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p7.sdf