CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194500_p7 (107700)

Formula C₁₈H₂₀NO₄

MW 314.36

InChIKey WDZUKYLSGVBAHN-PRNLBAHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.6196

PSA 74.36

MR 91.5477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.21647

PM7_Total_Energy_ev -3841.54222

PM7_Electronic_Energy_ev -28703.64247

PM7_Dipole_Debye 4.31255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -3.504

PM7_COSMO_Area_square_ang 319.95

PM7_COSMO_Volue_cubic_ang 362.17

PM7_Electron_Affinity_ev 3.504

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -7.652

PM7_Electronigativity_ev 7.652

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 7.057992285438766

OPENEYE_Name (7~{R},13~{a}~{S})-10-methoxy-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium-2,3,9-triol

SMILES c1cc(c(c2c1CC3c4cc(c(cc4CC[NH+]3C2)O)O)O)OC

Canonical_SMILES COc1ccc2c(c1O)C[N@@H+]1[C@@H](C2)c2cc(O)c(cc2CC1)O

InChI 1/C18H19NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-3,7-8,14,20-22H,4-6,9H2,1H3/p+1/fC18H20NO4/h19H/q+1

InChI_3D 1S/C18H19NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-3,7-8,14,20-22H,4-6,9H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:18,1,2,14,16,13,3,4,15,5,6,7,8,17,10,11,9,12,19,20,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;s15s16s17;s10;s11;s12;s9s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s21;s22;s19;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-.874,.5136,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;-2.6355,-2.5051,0;.8705,.4921,0;-.8652,1.5136,0;-5.2438,-3.9996,0;-6.9809,-3.0014,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.8751,.9921,0;-1.296,1.7673,0;-4.8106,-4.2491,0;-3.0673,-2.2531,0;

Duplicates ChEBI194500_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.sdf

Formula	C₁₈H₂₀NO₄
MW	314.36
InChIKey	WDZUKYLSGVBAHN-PRNLBAHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.6196
PSA	74.36
MR	91.5477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.21647
PM7_Total_Energy_ev	-3841.54222
PM7_Electronic_Energy_ev	-28703.64247
PM7_Dipole_Debye	4.31255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-3.504
PM7_COSMO_Area_square_ang	319.95
PM7_COSMO_Volue_cubic_ang	362.17
PM7_Electron_Affinity_ev	3.504
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-7.652
PM7_Electronigativity_ev	7.652
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	7.057992285438766
OPENEYE_Name	(7~{R},13~{a}~{S})-10-methoxy-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium-2,3,9-triol
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CC[NH+]3C2)O)O)O)OC
Canonical_SMILES	COc1ccc2c(c1O)C[N@@H+]1[C@@H](C2)c2cc(O)c(cc2CC1)O
InChI	1/C18H19NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-3,7-8,14,20-22H,4-6,9H2,1H3/p+1/fC18H20NO4/h19H/q+1
InChI_3D	1S/C18H19NO4/c1-23-17-3-2-10-6-14-12-8-16(21)15(20)7-11(12)4-5-19(14)9-13(10)18(17)22/h2-3,7-8,14,20-22H,4-6,9H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:18,1,2,14,16,13,3,4,15,5,6,7,8,17,10,11,9,12,19,20,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;s15s16s17;s10;s11;s12;s9s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;s21;s22;s19;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;;-.874,.5136,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-6.9795,-4.0014,0;-2.6355,-2.5051,0;.8705,.4921,0;-.8652,1.5136,0;-5.2438,-3.9996,0;-6.9809,-3.0014,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.8751,.9921,0;-1.296,1.7673,0;-4.8106,-4.2491,0;-3.0673,-2.2531,0;
Duplicates	ChEBI194500_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194500_p7.sdf