CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194514 (107710)

Formula C₂₂H₂₈NO₄

MW 370.47

InChIKey BMQBFTBKHPYZFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.4799

PSA 36.92

MR 109.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.87094

PM7_Total_Energy_ev -4439.91302

PM7_Electronic_Energy_ev -38221.92823

PM7_Dipole_Debye 3.657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -3.373

PM7_COSMO_Area_square_ang 381.63

PM7_COSMO_Volue_cubic_ang 451.21

PM7_Electron_Affinity_ev 3.373

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -7.3655

PM7_Electronigativity_ev 7.3655

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 6.794062648716343

OPENEYE_Name (7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-7-ium

SMILES c1cc(c(c2c1CC3c4cc(c(cc4CC[N+]3(C2)C)OC)OC)OC)OC

Canonical_SMILES COc1cc2CC[N@@+]3([C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC)C

InChI 1/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1

InChI_3D 1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23-/m0/s1

AuxInfo 1/0/N:18,19,20,21,22,1,2,14,16,13,3,4,15,5,6,7,8,17,9,10,11,12,23,24,25,26,27/CRV:23+1/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;;;;;s15s16s17s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;-3.4992,-2.0011,0;-6.9795,-4.0014,0;.8796,1.4921,0;-1.7269,2.0211,0;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.243,-4.7496,0;-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;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;

Duplicates ChEBI194514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.sdf

Formula	C₂₂H₂₈NO₄
MW	370.47
InChIKey	BMQBFTBKHPYZFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.4799
PSA	36.92
MR	109.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.87094
PM7_Total_Energy_ev	-4439.91302
PM7_Electronic_Energy_ev	-38221.92823
PM7_Dipole_Debye	3.657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-3.373
PM7_COSMO_Area_square_ang	381.63
PM7_COSMO_Volue_cubic_ang	451.21
PM7_Electron_Affinity_ev	3.373
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-7.3655
PM7_Electronigativity_ev	7.3655
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	6.794062648716343
OPENEYE_Name	(7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-7-ium
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CC[N+]3(C2)C)OC)OC)OC)OC
Canonical_SMILES	COc1cc2CC[N@@+]3([C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC)C
InChI	1/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1
InChI_3D	1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23-/m0/s1
AuxInfo	1/0/N:18,19,20,21,22,1,2,14,16,13,3,4,15,5,6,7,8,17,9,10,11,12,23,24,25,26,27/CRV:23+1/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;;;;;s15s16s17s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;-3.4992,-2.0011,0;-6.9795,-4.0014,0;.8796,1.4921,0;-1.7269,2.0211,0;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-6.9809,-3.0014,0;.8705,.4921,0;-.8652,1.5136,0;-5.243,-4.7496,0;-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;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;
Duplicates	ChEBI194514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194514.sdf