CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6779_p0 (3046)

Formula C₁₇H₂₅NO₃

MW 291.39

InChIKey KPMLOZVRLWHOBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.1284

PSA 41.93

MR 86.4758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.19623

PM7_Total_Energy_ev -3496.9199

PM7_Electronic_Energy_ev -27620.41079

PM7_Dipole_Debye 2.44679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 314.75

PM7_COSMO_Volue_cubic_ang 367.32

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.0028772331653686

OPENEYE_Name (1~{S},3~{a}~{S},6~{R},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7~{a}-hexahydro-2~{H}-indol-6-ol

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

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

InChI 1/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3

InChI_3D 1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,7,8,9,11,3,10,4,13,5,6,12,14,18,19,20,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s9;s10;s7s10;s4s8s9s12;;;;s11s12s15;s13;s5s16;s6s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/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;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;1.736,-.0012,0;3.0028,2.268,0;3.1302,-5.1443,0;5.3471,-3.2857,0;2.6938,1.3169,0;-1.7228,.6985,0;2.2193,-4.7317,0;4.536,-3.8707,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;3.6573,.8369,0;3.6574,.1677,0;1.3023,.7571,0;-.1729,1.475,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.3365,-4.6889,0;2.9239,-5.5998,0;3.5857,-5.3506,0;5.0546,-2.8802,0;5.6396,-3.6912,0;5.7526,-2.9932,0;-1.8929,.2283,0;

Duplicates ChEBI6779_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.sdf

Formula	C₁₇H₂₅NO₃
MW	291.39
InChIKey	KPMLOZVRLWHOBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.1284
PSA	41.93
MR	86.4758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.19623
PM7_Total_Energy_ev	-3496.9199
PM7_Electronic_Energy_ev	-27620.41079
PM7_Dipole_Debye	2.44679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	314.75
PM7_COSMO_Volue_cubic_ang	367.32
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.0028772331653686
OPENEYE_Name	(1~{S},3~{a}~{S},6~{R},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7~{a}-hexahydro-2~{H}-indol-6-ol
SMILES	c1cc(c(cc1C23CCC(CC2N(CC3)C)O)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@]12CC[C@H](C[C@@H]2N(CC1)C)O
InChI	1/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3
InChI_3D	1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,7,8,9,11,3,10,4,13,5,6,12,14,18,19,20,21/rA:46cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s9;s10;s7s10;s4s8s9s12;;;;s11s12s15;s13;s5s16;s6s17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;/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;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;1.736,-.0012,0;3.0028,2.268,0;3.1302,-5.1443,0;5.3471,-3.2857,0;2.6938,1.3169,0;-1.7228,.6985,0;2.2193,-4.7317,0;4.536,-3.8707,0;.65,-2.1244,0;.7983,-3.6164,0;3.237,-1.8603,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;3.1268,-.5625,0;2.4904,-.7693,0;.5459,1.8962,0;1.1901,1.8962,0;3.6573,.8369,0;3.6574,.1677,0;1.3023,.7571,0;-.1729,1.475,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.3365,-4.6889,0;2.9239,-5.5998,0;3.5857,-5.3506,0;5.0546,-2.8802,0;5.6396,-3.6912,0;5.7526,-2.9932,0;-1.8929,.2283,0;
Duplicates	ChEBI6779_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p0.sdf