CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6778_p7 (3045)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey DAHIQPJTGIHDGO-ADJOFYGKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.5508

PSA 39.97

MR 86.4767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.40385

PM7_Total_Energy_ev -3477.13388

PM7_Electronic_Energy_ev -27304.12411

PM7_Dipole_Debye 8.88699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.166

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 310.65

PM7_COSMO_Volue_cubic_ang 363.47

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.166

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -7.4385

PM7_Electronigativity_ev 7.4385

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 7.422036519114688

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

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

Canonical_SMILES COc1ccc(cc1OC)[C@]12CCC(=O)C[C@@H]2[N@H+](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/p+1/fC17H24NO3/h18H/q+1

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/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,8,10,11,12,3,9,4,7,5,6,13,14,18,19,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;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;1.9821,2.9156,0;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;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;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;3.1268,1.5669,0;

Duplicates ChEBI6778_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	DAHIQPJTGIHDGO-ADJOFYGKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.5508
PSA	39.97
MR	86.4767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.40385
PM7_Total_Energy_ev	-3477.13388
PM7_Electronic_Energy_ev	-27304.12411
PM7_Dipole_Debye	8.88699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.166
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	310.65
PM7_COSMO_Volue_cubic_ang	363.47
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.166
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-7.4385
PM7_Electronigativity_ev	7.4385
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	7.422036519114688
OPENEYE_Name	(1~{S},3~{a}~{S},7~{a}~{S})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7~{a}-hexahydro-1~{H}-indol-1-ium-6-one
SMILES	c1cc(c(cc1C23CCC(=O)CC2[NH+](CC3)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@]12CCC(=O)C[C@@H]2[N@H+](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/p+1/fC17H24NO3/h18H/q+1
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/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,8,10,11,12,3,9,4,7,5,6,13,14,18,19,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;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;1.9821,2.9156,0;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;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;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;3.1268,1.5669,0;
Duplicates	ChEBI6778_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6778_p7.sdf