CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31153_p7 (9153)

Formula C₁₇H₂₀NO₅

MW 318.35

InChIKey QOGSPMDZSUNSAJ-SISDTPMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.1805

PSA 80.43

MR 86.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.0924

PM7_Total_Energy_ev -4013.43165

PM7_Electronic_Energy_ev -31198.16005

PM7_Dipole_Debye 10.23951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.907

PM7_LUMO_Energy_ev -3.885

PM7_COSMO_Area_square_ang 311.27

PM7_COSMO_Volue_cubic_ang 365.66

PM7_Electron_Affinity_ev 3.885

PM7_Ionization_Energy_ev 11.907

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -7.896

PM7_Electronigativity_ev 7.896

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 7.771979057591623

OPENEYE_Name (1~{S},5~{S},5~{a}~{S},11~{b}~{S},11~{c}~{S})-5,10-dihydroxy-9-methoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-7-one

SMILES c1c2c(cc(c1OC)O)C3C4C(=CC(C3OC2=O)O)CC[NH+]4C

Canonical_SMILES COc1cc2C(=O)O[C@H]3[C@@H](c2cc1O)[C@H]1C(=C[C@@H]3O)CC[N@@H+]1C

InChI 1/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/fC17H20NO5/h18H/q+1

InChI_3D 1S/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/t12-,14-,15+,16+/m0/s1

AuxInfo 1/1/N:16,17,10,11,7,2,1,9,4,3,6,13,5,12,14,15,8,18,21,22,19,23,20/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s9;s10;s4;s7;s9s12;s12s13;;;s11s14s16;d8;s8s15;s6;s13;s5s17;s1;s2;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;s22;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;2.5,.866,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;2.5,-.866,0;-2.766,-4.1069,0;1.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-2.1651,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.75,-1.299,0;-3.2359,-3.9359,0;1.0304,-3.1748,0;

Duplicates ChEBI31153_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.sdf

Formula	C₁₇H₂₀NO₅
MW	318.35
InChIKey	QOGSPMDZSUNSAJ-SISDTPMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.1805
PSA	80.43
MR	86.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.0924
PM7_Total_Energy_ev	-4013.43165
PM7_Electronic_Energy_ev	-31198.16005
PM7_Dipole_Debye	10.23951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.907
PM7_LUMO_Energy_ev	-3.885
PM7_COSMO_Area_square_ang	311.27
PM7_COSMO_Volue_cubic_ang	365.66
PM7_Electron_Affinity_ev	3.885
PM7_Ionization_Energy_ev	11.907
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-7.896
PM7_Electronigativity_ev	7.896
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	7.771979057591623
OPENEYE_Name	(1~{S},5~{S},5~{a}~{S},11~{b}~{S},11~{c}~{S})-5,10-dihydroxy-9-methoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydro-1~{H}-isochromeno[3,4-g]indol-1-ium-7-one
SMILES	c1c2c(cc(c1OC)O)C3C4C(=CC(C3OC2=O)O)CC[NH+]4C
Canonical_SMILES	COc1cc2C(=O)O[C@H]3[C@@H](c2cc1O)[C@H]1C(=C[C@@H]3O)CC[N@@H+]1C
InChI	1/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/fC17H20NO5/h18H/q+1
InChI_3D	1S/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/t12-,14-,15+,16+/m0/s1
AuxInfo	1/1/N:16,17,10,11,7,2,1,9,4,3,6,13,5,12,14,15,8,18,21,22,19,23,20/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s9;s10;s4;s7;s9s12;s12s13;;;s11s14s16;d8;s8s15;s6;s13;s5s17;s1;s2;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;s22;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;2.5,.866,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;2.5,-.866,0;-2.766,-4.1069,0;1.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-2.1651,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.75,-1.299,0;-3.2359,-3.9359,0;1.0304,-3.1748,0;
Duplicates	ChEBI31153_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31153_p7.sdf