CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17772_p7 (6622)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey KDFKJOFJHSVROC-QNTNWSCMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.2256

PSA 52.36

MR 100.486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.82326

PM7_Total_Energy_ev -4140.63499

PM7_Electronic_Energy_ev -32957.00968

PM7_Dipole_Debye 4.45029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.457

PM7_LUMO_Energy_ev -3.305

PM7_COSMO_Area_square_ang 357.22

PM7_COSMO_Volue_cubic_ang 406.11

PM7_Electron_Affinity_ev 3.305

PM7_Ionization_Energy_ev 11.457

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -7.381

PM7_Electronigativity_ev 7.381

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 6.682919651619234

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

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

Canonical_SMILES COc1cc2CC[N@H+]3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC

InChI 1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,14,16,13,3,4,15,5,6,7,8,17,10,9,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s4;s3d10;s8d9;s5;s6;s8;s14;s7s13;;;;s15s16s17;s10;s9s18;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;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;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-.8652,1.5136,0;-6.9809,-3.0014,0;.8705,.4921,0;-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;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-1.296,1.7673,0;-3.0673,-2.2531,0;

Duplicates ChEBI17772_p7;ChEBI140671_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	KDFKJOFJHSVROC-QNTNWSCMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.2256
PSA	52.36
MR	100.486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.82326
PM7_Total_Energy_ev	-4140.63499
PM7_Electronic_Energy_ev	-32957.00968
PM7_Dipole_Debye	4.45029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.457
PM7_LUMO_Energy_ev	-3.305
PM7_COSMO_Area_square_ang	357.22
PM7_COSMO_Volue_cubic_ang	406.11
PM7_Electron_Affinity_ev	3.305
PM7_Ionization_Energy_ev	11.457
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-7.381
PM7_Electronigativity_ev	7.381
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	6.682919651619234
OPENEYE_Name	(7~{R},13~{a}~{S})-3,9,10-trimethoxy-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium-2-ol
SMILES	c1cc(c(c2c1CC3c4cc(c(cc4CC[NH+]3C2)OC)O)OC)OC
Canonical_SMILES	COc1cc2CC[N@H+]3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC
InChI	1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,14,16,13,3,4,15,5,6,7,8,17,10,9,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s4;s3d10;s8d9;s5;s6;s8;s14;s7s13;;;;s15s16s17;s10;s9s18;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;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;-4.3765,-5.2487,0;-2.6355,-2.5051,0;-.8652,1.5136,0;-6.9809,-3.0014,0;.8705,.4921,0;-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;-4.1269,-4.8154,0;-4.626,-5.682,0;-3.9432,-5.4982,0;-1.296,1.7673,0;-3.0673,-2.2531,0;
Duplicates	ChEBI17772_p7;ChEBI140671_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17772_p7.sdf