CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184038_p7 (98774)

Formula C₃₇H₄₄N₂O₆

MW 612.76

InChIKey BURJAQFYNVMZDV-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 160.11985

PM7_Total_Energy_ev -7267.0311

PM7_Electronic_Energy_ev -84886.46506

PM7_Dipole_Debye 10.57889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.818

PM7_LUMO_Energy_ev -5.01

PM7_COSMO_Area_square_ang 544.95

PM7_COSMO_Volue_cubic_ang 769.04

PM7_Electron_Affinity_ev 5.01

PM7_Ionization_Energy_ev 12.818

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -8.914

PM7_Electronigativity_ev 8.914

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 10.176664446721311

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

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

Canonical_SMILES COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(O)c(c2)OC)C

InChI 1/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,21,24,22,23,39,38,40,41,43,44,45,42/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;s7d20;s8;s10d22;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s18s24;s21s33;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:-1.3866,7.6476,0;-.0572,8.7625,0;.3442,2.8763,0;-.7407,6.8774,0;.5887,7.9922,0;-.3006,3.6407,0;.8707,-.4993,0;-1.0697,12.7077,0;.8707,1.5185,0;-1.0668,10.6899,0;1.6737,3.9913,0;1.7371,0,0;-1.9354,12.2072,0;1.7414,1.0089,0;-1.9383,11.1983,0;-1.0416,8.5862,0;1.3296,3.0468,0;.2502,7.0458,0;.0435,4.5852,0;0,1.0089,0;;-.1983,12.2097,0;-.1969,11.2008,0;1.0324,4.7653,0;2.6039,-.5053,0;-2.8029,12.7112,0;3.4805,-.0073,0;-3.6788,12.2119,0;2.6125,1.5125,0;-2.8086,10.6934,0;4.0927,2.6424,0;-4.2872,9.5613,0;-.8638,-1.5013,0;.6633,13.7122,0;1.5352,11.2084,0;-2.1661,9.9272,0;1.9711,2.2797,0;3.4848,1.0014,0;-3.6817,11.2032,0;-.6013,5.3495,0;-.8675,1.5063,0;1.3747,5.7049,0;-.8653,-.5013,0;.6662,12.7122,0;.6714,10.7046,0;-1.8792,7.5617,0;.1133,9.2325,0;.1731,2.4065,0;-.9133,6.4081,0;1.0809,8.0804,0;-.7929,3.5533,0;.8712,-.9993,0;-1.071,13.2077,0;.8707,2.0185,0;-1.0661,10.1899,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;-3.1226,13.0957,0;-2.4802,13.093,0;3.9733,.077,0;3.6487,-.4782,0;-4.1715,12.1269,0;-3.8477,12.6826,0;2.9355,1.8942,0;-3.131,10.3112,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-3.818,9.3883,0;-4.7563,9.7343,0;-4.4602,9.0922,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;.1633,13.7107,0;1.1633,13.7137,0;.6619,14.2122,0;1.2833,11.6403,0;1.7871,10.7765,0;1.9671,11.4603,0;-1.7829,10.2484,0;-2.5492,9.6059,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.0935,5.2614,0;-1.2998,1.2551,0;3.9768,.9121,0;-4.1738,11.2918,0;

Duplicates ChEBI184038_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.sdf

Formula	C₃₇H₄₄N₂O₆
MW	612.76
InChIKey	BURJAQFYNVMZDV-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	160.11985
PM7_Total_Energy_ev	-7267.0311
PM7_Electronic_Energy_ev	-84886.46506
PM7_Dipole_Debye	10.57889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.818
PM7_LUMO_Energy_ev	-5.01
PM7_COSMO_Area_square_ang	544.95
PM7_COSMO_Volue_cubic_ang	769.04
PM7_Electron_Affinity_ev	5.01
PM7_Ionization_Energy_ev	12.818
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-8.914
PM7_Electronigativity_ev	8.914
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	10.176664446721311
OPENEYE_Name	(1~{R},2~{R})-1-[[3-[4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]-4-hydroxy-phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(O)c(c2)OC)C
InChI	1/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,21,24,22,23,39,38,40,41,43,44,45,42/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;s7d20;s8;s10d22;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s18s24;s21s33;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:-1.3866,7.6476,0;-.0572,8.7625,0;.3442,2.8763,0;-.7407,6.8774,0;.5887,7.9922,0;-.3006,3.6407,0;.8707,-.4993,0;-1.0697,12.7077,0;.8707,1.5185,0;-1.0668,10.6899,0;1.6737,3.9913,0;1.7371,0,0;-1.9354,12.2072,0;1.7414,1.0089,0;-1.9383,11.1983,0;-1.0416,8.5862,0;1.3296,3.0468,0;.2502,7.0458,0;.0435,4.5852,0;0,1.0089,0;;-.1983,12.2097,0;-.1969,11.2008,0;1.0324,4.7653,0;2.6039,-.5053,0;-2.8029,12.7112,0;3.4805,-.0073,0;-3.6788,12.2119,0;2.6125,1.5125,0;-2.8086,10.6934,0;4.0927,2.6424,0;-4.2872,9.5613,0;-.8638,-1.5013,0;.6633,13.7122,0;1.5352,11.2084,0;-2.1661,9.9272,0;1.9711,2.2797,0;3.4848,1.0014,0;-3.6817,11.2032,0;-.6013,5.3495,0;-.8675,1.5063,0;1.3747,5.7049,0;-.8653,-.5013,0;.6662,12.7122,0;.6714,10.7046,0;-1.8792,7.5617,0;.1133,9.2325,0;.1731,2.4065,0;-.9133,6.4081,0;1.0809,8.0804,0;-.7929,3.5533,0;.8712,-.9993,0;-1.071,13.2077,0;.8707,2.0185,0;-1.0661,10.1899,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;-3.1226,13.0957,0;-2.4802,13.093,0;3.9733,.077,0;3.6487,-.4782,0;-4.1715,12.1269,0;-3.8477,12.6826,0;2.9355,1.8942,0;-3.131,10.3112,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-3.818,9.3883,0;-4.7563,9.7343,0;-4.4602,9.0922,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;.1633,13.7107,0;1.1633,13.7137,0;.6619,14.2122,0;1.2833,11.6403,0;1.7871,10.7765,0;1.9671,11.4603,0;-1.7829,10.2484,0;-2.5492,9.6059,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.0935,5.2614,0;-1.2998,1.2551,0;3.9768,.9121,0;-4.1738,11.2918,0;
Duplicates	ChEBI184038_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p7.sdf