CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185701_p7 (100300)

Formula C₃₇H₄₄N₂O₆

MW 612.76

InChIKey AJPXZTKPPINUKN-OLAPHOHPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 6.7635

PSA 86.26

MR 185.479

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.87825

PM7_Total_Energy_ev -7267.01944

PM7_Electronic_Energy_ev -83571.11993

PM7_Dipole_Debye 5.04896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.039

PM7_LUMO_Energy_ev -4.952

PM7_COSMO_Area_square_ang 572.18

PM7_COSMO_Volue_cubic_ang 766.46

PM7_Electron_Affinity_ev 4.952

PM7_Ionization_Energy_ev 13.039

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -8.9955

PM7_Electronigativity_ev 8.9955

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 10.006061611227898

OPENEYE_Name (1~{R},2~{R})-1-[[4-hydroxy-3-[[(1~{R},2~{R})-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1[N@H+](C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc3c1cc(O)c(c3)OC)c(c2)OC

InChI 1/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/p+2/fC37H44N2O6/h38-39H/q+2

InChI_3D 1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/p+2/t30-,31-/m1/s1

AuxInfo 1/1/N:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,22,24,23,21,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s21s24;s18s33;s22s34;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s40;s41;s38;s39;/rC:1.4323,7.7942,0;1.7421,9.5013,0;.3442,2.8763,0;.4432,7.9737,0;.7531,9.6808,0;-.3006,3.6407,0;.8707,-.4993,0;4.7327,5.4072,0;.8707,1.5185,0;3.4407,6.9572,0;1.6737,3.9913,0;1.7371,0,0;5.0785,6.3455,0;1.7414,1.0089,0;4.4358,7.1232,0;2.0767,8.5589,0;1.3296,3.0468,0;.0986,8.9179,0;.0435,4.5852,0;0,1.0089,0;3.0982,6.0082,0;;3.7442,5.2333,0;1.0324,4.7653,0;2.6039,-.5053,0;6.0679,6.5124,0;3.4805,-.0073,0;6.4224,7.4562,0;2.6125,1.5125,0;4.7825,8.0678,0;5.2067,.6889,0;5.196,9.8835,0;-1.5319,8.3337,0;-.8638,-1.5013,0;4.0419,3.527,0;3.7986,8.2464,0;1.9711,2.2797,0;3.4848,1.0014,0;5.7798,8.2338,0;-.6013,5.3495,0;-.8675,1.5063,0;1.3747,5.7049,0;-.8853,9.0965,0;-.8653,-.5013,0;3.4005,4.2942,0;1.6016,7.3238,0;2.066,9.8823,0;.1731,2.4065,0;.1211,7.5914,0;.5858,10.152,0;-.7929,3.5533,0;.8712,-.9993,0;5.0532,5.0235,0;.8707,2.0185,0;3.1206,7.3413,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;6.5594,6.421,0;6.0637,6.0124,0;3.9733,.077,0;3.6487,-.4782,0;6.747,7.8365,0;6.853,7.2022,0;2.9355,1.8942,0;4.7862,8.5678,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.7247,9.7167,0;5.6674,10.0503,0;5.0292,10.3549,0;-1.1505,8.0104,0;-1.9133,8.657,0;-1.8552,7.9523,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.4255,3.8477,0;3.6583,3.2063,0;4.3626,3.1434,0;3.8879,8.7384,0;3.7093,7.7544,0;1.5875,1.9589,0;2.3546,2.6004,0;-1.0935,5.2614,0;-1.2998,1.2551,0;3.6585,1.4703,0;6.2149,8.4802,0;

Duplicates ChEBI185701_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.sdf

Formula	C₃₇H₄₄N₂O₆
MW	612.76
InChIKey	AJPXZTKPPINUKN-OLAPHOHPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	6.7635
PSA	86.26
MR	185.479
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.87825
PM7_Total_Energy_ev	-7267.01944
PM7_Electronic_Energy_ev	-83571.11993
PM7_Dipole_Debye	5.04896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.039
PM7_LUMO_Energy_ev	-4.952
PM7_COSMO_Area_square_ang	572.18
PM7_COSMO_Volue_cubic_ang	766.46
PM7_Electron_Affinity_ev	4.952
PM7_Ionization_Energy_ev	13.039
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-8.9955
PM7_Electronigativity_ev	8.9955
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	10.006061611227898
OPENEYE_Name	(1~{R},2~{R})-1-[[4-hydroxy-3-[[(1~{R},2~{R})-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1[N@H+](C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc3c1cc(O)c(c3)OC)c(c2)OC
InChI	1/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/p+2/fC37H44N2O6/h38-39H/q+2
InChI_3D	1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/p+2/t30-,31-/m1/s1
AuxInfo	1/1/N:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,22,24,23,21,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s21s24;s18s33;s22s34;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s40;s41;s38;s39;/rC:1.4323,7.7942,0;1.7421,9.5013,0;.3442,2.8763,0;.4432,7.9737,0;.7531,9.6808,0;-.3006,3.6407,0;.8707,-.4993,0;4.7327,5.4072,0;.8707,1.5185,0;3.4407,6.9572,0;1.6737,3.9913,0;1.7371,0,0;5.0785,6.3455,0;1.7414,1.0089,0;4.4358,7.1232,0;2.0767,8.5589,0;1.3296,3.0468,0;.0986,8.9179,0;.0435,4.5852,0;0,1.0089,0;3.0982,6.0082,0;;3.7442,5.2333,0;1.0324,4.7653,0;2.6039,-.5053,0;6.0679,6.5124,0;3.4805,-.0073,0;6.4224,7.4562,0;2.6125,1.5125,0;4.7825,8.0678,0;5.2067,.6889,0;5.196,9.8835,0;-1.5319,8.3337,0;-.8638,-1.5013,0;4.0419,3.527,0;3.7986,8.2464,0;1.9711,2.2797,0;3.4848,1.0014,0;5.7798,8.2338,0;-.6013,5.3495,0;-.8675,1.5063,0;1.3747,5.7049,0;-.8853,9.0965,0;-.8653,-.5013,0;3.4005,4.2942,0;1.6016,7.3238,0;2.066,9.8823,0;.1731,2.4065,0;.1211,7.5914,0;.5858,10.152,0;-.7929,3.5533,0;.8712,-.9993,0;5.0532,5.0235,0;.8707,2.0185,0;3.1206,7.3413,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;6.5594,6.421,0;6.0637,6.0124,0;3.9733,.077,0;3.6487,-.4782,0;6.747,7.8365,0;6.853,7.2022,0;2.9355,1.8942,0;4.7862,8.5678,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.7247,9.7167,0;5.6674,10.0503,0;5.0292,10.3549,0;-1.1505,8.0104,0;-1.9133,8.657,0;-1.8552,7.9523,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.4255,3.8477,0;3.6583,3.2063,0;4.3626,3.1434,0;3.8879,8.7384,0;3.7093,7.7544,0;1.5875,1.9589,0;2.3546,2.6004,0;-1.0935,5.2614,0;-1.2998,1.2551,0;3.6585,1.4703,0;6.2149,8.4802,0;
Duplicates	ChEBI185701_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p7.sdf