CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32309_s0_p0 (10232)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey RAWVDDAJSCCYHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.0286

PSA 34.23

MR 82.33

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.48562

PM7_Total_Energy_ev -3441.61748

PM7_Electronic_Energy_ev -26703.87836

PM7_Dipole_Debye 3.53427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 294.15

PM7_COSMO_Volue_cubic_ang 338.63

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.077070696482646

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

SMILES c1c2c(cc(c1OC)OC)C34CCN(C2)C3CCC5C4O5

Canonical_SMILES COc1cc2c(cc1OC)CN1[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

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/t12-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:16,17,9,8,10,11,1,2,7,3,4,13,5,6,12,14,15,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI32309_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	RAWVDDAJSCCYHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.0286
PSA	34.23
MR	82.33
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.48562
PM7_Total_Energy_ev	-3441.61748
PM7_Electronic_Energy_ev	-26703.87836
PM7_Dipole_Debye	3.53427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	294.15
PM7_COSMO_Volue_cubic_ang	338.63
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.077070696482646
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R},15~{S})-4,5-dimethoxy-14-oxa-9-azapentacyclo[7.6.2.0^{1,10}.0^{2,7}.0^{13,15}]heptadeca-2,4,6-triene
SMILES	c1c2c(cc(c1OC)OC)C34CCN(C2)C3CCC5C4O5
Canonical_SMILES	COc1cc2c(cc1OC)CN1[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
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/t12-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:16,17,9,8,10,11,1,2,7,3,4,13,5,6,12,14,15,18,20,21,19/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI32309_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32309_s0_p0.sdf