CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6778_p0 (3044)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey DAHIQPJTGIHDGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

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 1.99

logP 2.3366

PSA 38.77

MR 85.514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.87222

PM7_Total_Energy_ev -3469.77436

PM7_Electronic_Energy_ev -26911.67176

PM7_Dipole_Debye 4.37839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 309.69

PM7_COSMO_Volue_cubic_ang 360.65

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.099127696998124

OPENEYE_Name (1~{S},3~{a}~{S},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7~{a}-hexahydroindol-6-one

SMILES c1cc(c(cc1C23CCC(=O)CC2N(CC3)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@]12CCC(=O)C[C@@H]2N(CC1)C

InChI 1/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3

InChI_3D 1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,8,10,11,12,3,9,4,7,5,6,13,14,18,19,20,21/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;s9;s4s10s11s13;;;;s12s13s15;d7;s5s16;s6s17;s1;s2;s3;s8;s8;s9;s9;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;0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;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;3.953,-4.5582,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2193,-4.7317,0;3.8519,-3.5633,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;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;1.6978,-5.7207,0;1.1152,-4.9079,0;1.0001,-5.6056,0;3.4556,-4.6087,0;4.4505,-4.5076,0;4.0036,-5.0556,0;

Duplicates ChEBI6778_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	DAHIQPJTGIHDGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
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	1.99
logP	2.3366
PSA	38.77
MR	85.514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.87222
PM7_Total_Energy_ev	-3469.77436
PM7_Electronic_Energy_ev	-26911.67176
PM7_Dipole_Debye	4.37839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	309.69
PM7_COSMO_Volue_cubic_ang	360.65
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.099127696998124
OPENEYE_Name	(1~{S},3~{a}~{S},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7~{a}-hexahydroindol-6-one
SMILES	c1cc(c(cc1C23CCC(=O)CC2N(CC3)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@]12CCC(=O)C[C@@H]2N(CC1)C
InChI	1/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3
InChI_3D	1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,8,10,11,12,3,9,4,7,5,6,13,14,18,19,20,21/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;s9;s4s10s11s13;;;;s12s13s15;d7;s5s16;s6s17;s1;s2;s3;s8;s8;s9;s9;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;0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;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;3.953,-4.5582,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2193,-4.7317,0;3.8519,-3.5633,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.1701,-.4702,0;-.4925,.0863,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;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;1.6978,-5.7207,0;1.1152,-4.9079,0;1.0001,-5.6056,0;3.4556,-4.6087,0;4.4505,-4.5076,0;4.0036,-5.0556,0;
Duplicates	ChEBI6778_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p0.sdf