CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12093_p7 (9826)

Formula C₂₁H₂₆NO₄

MW 356.44

InChIKey AEQDJSLRWYMAQI-DUNVWJFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.5286

PSA 41.36

MR 104.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.10457

PM7_Total_Energy_ev -4290.26213

PM7_Electronic_Energy_ev -35172.74111

PM7_Dipole_Debye 4.44942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.209

PM7_COSMO_Area_square_ang 374.37

PM7_COSMO_Volue_cubic_ang 427.04

PM7_Electron_Affinity_ev 3.209

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -7.2275

PM7_Electronigativity_ev 7.2275

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 6.499534185641409

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

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

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

InChI 1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/fC21H26NO4/h22H/q+1

InChI_3D 1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,14,16,13,3,4,15,5,6,7,8,17,9,10,11,12,22,23,24,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;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;/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;.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;-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;-3.0673,-2.2531,0;

Duplicates DB12093_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.sdf

Formula	C₂₁H₂₆NO₄
MW	356.44
InChIKey	AEQDJSLRWYMAQI-DUNVWJFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.5286
PSA	41.36
MR	104.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.10457
PM7_Total_Energy_ev	-4290.26213
PM7_Electronic_Energy_ev	-35172.74111
PM7_Dipole_Debye	4.44942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.209
PM7_COSMO_Area_square_ang	374.37
PM7_COSMO_Volue_cubic_ang	427.04
PM7_Electron_Affinity_ev	3.209
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-7.2275
PM7_Electronigativity_ev	7.2275
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	6.499534185641409
OPENEYE_Name	(7~{R},13~{a}~{S})-2,3,9,10-tetramethoxy-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CC[NH+]3C2)OC)OC)OC)OC
Canonical_SMILES	COc1cc2CC[N@H+]3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
InChI	1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/fC21H26NO4/h22H/q+1
InChI_3D	1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,14,16,13,3,4,15,5,6,7,8,17,9,10,11,12,22,23,24,25,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;s7s13;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;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;/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;.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;-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;-3.0673,-2.2531,0;
Duplicates	DB12093_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p7.sdf