CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12093_p0 (9825)

Formula C₂₁H₂₅NO₄

MW 355.43

InChIKey AEQDJSLRWYMAQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.3144

PSA 40.16

MR 103.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.44834

PM7_Total_Energy_ev -4282.43135

PM7_Electronic_Energy_ev -34759.45256

PM7_Dipole_Debye 0.63466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 374.56

PM7_COSMO_Volue_cubic_ang 425.33

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 1.9309391089108912

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

SMILES c1cc(c(c2c1CC3c4cc(c(cc4CCN3C2)OC)OC)OC)OC

Canonical_SMILES COc1cc2CCN3[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

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/t17-/m0/s1

AuxInfo 1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB12093_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.sdf

Formula	C₂₁H₂₅NO₄
MW	355.43
InChIKey	AEQDJSLRWYMAQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.3144
PSA	40.16
MR	103.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.44834
PM7_Total_Energy_ev	-4282.43135
PM7_Electronic_Energy_ev	-34759.45256
PM7_Dipole_Debye	0.63466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	374.56
PM7_COSMO_Volue_cubic_ang	425.33
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	1.9309391089108912
OPENEYE_Name	(7~{R},13~{a}~{S})-2,3,9,10-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CCN3C2)OC)OC)OC)OC
Canonical_SMILES	COc1cc2CCN3[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
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/t17-/m0/s1
AuxInfo	1/0/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB12093_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12093_p0.sdf