CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6777_p0 (3042)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey HDNHBCSWFYFPAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.1126

PSA 38.77

MR 85.04

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.82344

PM7_Total_Energy_ev -3441.95934

PM7_Electronic_Energy_ev -25977.63396

PM7_Dipole_Debye 5.13892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 308.8

PM7_COSMO_Volue_cubic_ang 353.85

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.2214533738350832

OPENEYE_Name (1~{S},3~{a}~{R},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7~{a}-tetrahydroindol-6-one

SMILES c1cc(c(cc1C23C=CC(=O)CC2N(CC3)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@]12CCN([C@H]2CC(=O)C=C1)C

InChI 1/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3

InChI_3D 1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,7,8,11,12,3,10,4,9,5,6,13,14,18,19,20,21/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s9;;s11;s10;s4s8s11s13;;;;s12s13s15;d9;s5s16;s6s17;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:1.1061,-2.3293,0;1.2043,-3.3245,0;2.8323,-2.154,0;1.9154,-1.742,0;2.1211,-3.7366,0;2.9398,-3.1534,0;;.868,-.4978,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;1.736,-.0012,0;3.0028,2.268,0;1.4065,-5.3143,0;5.3471,-3.2857,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2193,-4.7317,0;4.536,-3.8707,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.4327,-.2506,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3023,.7571,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.1152,-4.9079,0;1.6978,-5.7207,0;1.0001,-5.6056,0;5.0546,-2.8802,0;5.6396,-3.6912,0;5.7526,-2.9932,0;

Duplicates ChEBI6777_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	HDNHBCSWFYFPAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.1126
PSA	38.77
MR	85.04
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.82344
PM7_Total_Energy_ev	-3441.95934
PM7_Electronic_Energy_ev	-25977.63396
PM7_Dipole_Debye	5.13892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	308.8
PM7_COSMO_Volue_cubic_ang	353.85
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.2214533738350832
OPENEYE_Name	(1~{S},3~{a}~{R},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7~{a}-tetrahydroindol-6-one
SMILES	c1cc(c(cc1C23C=CC(=O)CC2N(CC3)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@]12CCN([C@H]2CC(=O)C=C1)C
InChI	1/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3
InChI_3D	1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,7,8,11,12,3,10,4,9,5,6,13,14,18,19,20,21/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s9;;s11;s10;s4s8s11s13;;;;s12s13s15;d9;s5s16;s6s17;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:1.1061,-2.3293,0;1.2043,-3.3245,0;2.8323,-2.154,0;1.9154,-1.742,0;2.1211,-3.7366,0;2.9398,-3.1534,0;;.868,-.4978,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,1.0058,0;1.736,-.0012,0;3.0028,2.268,0;1.4065,-5.3143,0;5.3471,-3.2857,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2193,-4.7317,0;4.536,-3.8707,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.4327,-.2506,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.3023,.7571,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.1152,-4.9079,0;1.6978,-5.7207,0;1.0001,-5.6056,0;5.0546,-2.8802,0;5.6396,-3.6912,0;5.7526,-2.9932,0;
Duplicates	ChEBI6777_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6777_p0.sdf