CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6779_p7 (3047)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey KPMLOZVRLWHOBN-JCLWPRLRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.3426

PSA 43.13

MR 87.4385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.96578

PM7_Total_Energy_ev -3504.33203

PM7_Electronic_Energy_ev -28001.17782

PM7_Dipole_Debye 12.5176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.048

PM7_LUMO_Energy_ev -3.624

PM7_COSMO_Area_square_ang 316.62

PM7_COSMO_Volue_cubic_ang 369.69

PM7_Electron_Affinity_ev 3.624

PM7_Ionization_Energy_ev 11.048

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 7.249043103448276

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

SMILES c1cc(c(cc1C23CCC(CC2[NH+](CC3)C)O)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@]12CC[C@H](C[C@@H]2[N@H+](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/p+1/fC17H26NO3/h18H/q+1

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/p+1/t13-,16+,17+/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,7,8,9,11,3,10,4,13,5,6,12,14,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.9821,2.9156,0;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;2.4388,3.119,0;1.5253,2.7123,0;1.7787,3.3724,0;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;-2.045,1.0809,0;3.1268,1.5669,0;

Duplicates ChEBI6779_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	KPMLOZVRLWHOBN-JCLWPRLRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.3426
PSA	43.13
MR	87.4385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.96578
PM7_Total_Energy_ev	-3504.33203
PM7_Electronic_Energy_ev	-28001.17782
PM7_Dipole_Debye	12.5176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.048
PM7_LUMO_Energy_ev	-3.624
PM7_COSMO_Area_square_ang	316.62
PM7_COSMO_Volue_cubic_ang	369.69
PM7_Electron_Affinity_ev	3.624
PM7_Ionization_Energy_ev	11.048
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	7.249043103448276
OPENEYE_Name	(1~{S},3~{a}~{S},6~{R},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4,5,6,7,7~{a}-octahydroindol-1-ium-6-ol
SMILES	c1cc(c(cc1C23CCC(CC2[NH+](CC3)C)O)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@]12CC[C@H](C[C@@H]2[N@H+](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/p+1/fC17H26NO3/h18H/q+1
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/p+1/t13-,16+,17+/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,7,8,9,11,3,10,4,13,5,6,12,14,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.9821,2.9156,0;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;2.4388,3.119,0;1.5253,2.7123,0;1.7787,3.3724,0;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;-2.045,1.0809,0;3.1268,1.5669,0;
Duplicates	ChEBI6779_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6779_p7.sdf