CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31154_p7 (9155)

Formula C₁₇H₂₀NO₄

MW 302.35

InChIKey VLDOBKJPRUQEEC-CNNXDYMFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.2097

PSA 60.2

MR 85.8092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.0085

PM7_Total_Energy_ev -3718.34493

PM7_Electronic_Energy_ev -28712.50073

PM7_Dipole_Debye 10.83465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.847

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 301.22

PM7_COSMO_Volue_cubic_ang 353.86

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 11.847

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -7.808

PM7_Electronigativity_ev 7.808

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 7.547024511017579

OPENEYE_Name (1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-9-hydroxy-10-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(c1O)OC)C3C4C(=CCC3OC2=O)CC[NH+]4C

Canonical_SMILES COc1cc2c(cc1O)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C

InChI 1/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/fC17H20NO4/h18H/q+1

InChI_3D 1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1

AuxInfo 1/1/N:16,17,7,10,11,12,1,2,9,4,3,5,15,6,13,14,8,18,21,19,22,20/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s7;s9;s11;s4;s9s13;s10s13;;;s12s14s16;d8;s8s15;s5;s6s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;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;-2,-3.4641,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;3,-1.7321,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-.5,-3.4641,0;-1.25,-2.1651,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,1.299,0;1.0304,-3.1748,0;

Duplicates ChEBI31154_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.sdf

Formula	C₁₇H₂₀NO₄
MW	302.35
InChIKey	VLDOBKJPRUQEEC-CNNXDYMFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.2097
PSA	60.2
MR	85.8092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.0085
PM7_Total_Energy_ev	-3718.34493
PM7_Electronic_Energy_ev	-28712.50073
PM7_Dipole_Debye	10.83465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.847
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	301.22
PM7_COSMO_Volue_cubic_ang	353.86
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	11.847
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-7.808
PM7_Electronigativity_ev	7.808
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	7.547024511017579
OPENEYE_Name	(1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-9-hydroxy-10-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(c1O)OC)C3C4C(=CCC3OC2=O)CC[NH+]4C
Canonical_SMILES	COc1cc2c(cc1O)C(=O)O[C@H]1[C@@H]2[C@H]2C(=CC1)CC[N@@H+]2C
InChI	1/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/fC17H20NO4/h18H/q+1
InChI_3D	1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1
AuxInfo	1/1/N:16,17,7,10,11,12,1,2,9,4,3,5,15,6,13,14,8,18,21,19,22,20/F:m/rA:42cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s7;s9;s11;s4;s9s13;s10s13;;;s12s14s16;d8;s8s15;s5;s6s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;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;-2,-3.4641,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;3,-1.7321,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;0,-2.5981,0;-.5,-3.4641,0;-1.25,-2.1651,0;2.7281,-3.172,0;2.7281,-4.172,0;3.2281,-3.672,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.25,1.299,0;1.0304,-3.1748,0;
Duplicates	ChEBI31154_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p7.sdf