CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186021_p7 (100595)

Formula C₃₇H₄₄N₂O₆

MW 612.76

InChIKey XCUCMLUTCAKSOZ-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 161.03238

PM7_Total_Energy_ev -7267.10675

PM7_Electronic_Energy_ev -84441.02915

PM7_Dipole_Debye 4.4843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.04

PM7_LUMO_Energy_ev -4.874

PM7_COSMO_Area_square_ang 565.03

PM7_COSMO_Volue_cubic_ang 775.15

PM7_Electron_Affinity_ev 4.874

PM7_Ionization_Energy_ev 13.04

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -8.957

PM7_Electronigativity_ev 8.957

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 9.82462025471467

OPENEYE_Name 4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-[[(1~{R},2~{R})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]phenol

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

Canonical_SMILES COc1cc2CC[N@H+]([C@@H](c2cc1Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(OC)c(c2)OC)Cc1ccc(cc1)O)C

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

AuxInfo 1/1/N:31,32,34,33,35,1,2,3,4,5,6,26,25,27,28,36,37,11,8,7,10,9,16,17,13,12,18,15,14,29,30,19,24,22,21,23,20,38,39,40,41,44,43,45,42/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;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s18;s19;s20s24;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:-.1361,3.4474,0;1.1949,4.5603,0;-4.1185,-.3835,0;-.7809,4.2186,0;.5501,5.3315,0;-4.1244,.6165,0;.8707,-.4993,0;-5.8744,-4.0636,0;.8707,1.5185,0;-4.5824,-2.5136,0;-2.3834,-.3783,0;1.7371,0,0;-4.8891,-4.2348,0;1.7414,1.0089,0;-4.2399,-3.4625,0;.8485,3.6222,0;-3.2524,-.8835,0;-.441,5.1645,0;-3.2553,1.1217,0;0,1.0089,0;;-6.2235,-3.1225,0;-5.5775,-2.3476,0;-2.3804,.6268,0;2.6039,-.5053,0;-4.5469,-5.1779,0;3.4805,-.0073,0;-3.5546,-5.3566,0;2.6125,1.5125,0;-3.2483,-3.6335,0;4.0927,2.6424,0;-1.3878,-3.7133,0;-.8638,-1.5013,0;-7.8482,-3.7226,0;-6.9112,-1.2425,0;1.9711,2.2797,0;-3.2498,-2.6335,0;3.4848,1.0014,0;-2.9055,-4.5846,0;-1.0825,5.9317,0;-3.2613,2.1217,0;-.8675,1.5063,0;-.8653,-.5013,0;-7.2091,-2.9535,0;-5.9254,-1.41,0;-.3073,2.9776,0;1.6876,4.6456,0;-4.5508,-.6348,0;-1.2732,4.1312,0;.7234,5.8005,0;-4.5585,.8646,0;.8712,-.9993,0;-6.1941,-4.448,0;.8707,2.0185,0;-4.2622,-2.1295,0;-1.9504,-.6283,0;2.923,-.8903,0;2.2806,-.8867,0;-4.5482,-5.6779,0;-5.0394,-5.2638,0;3.9733,.077,0;3.6487,-.4782,0;-3.1221,-5.6075,0;-3.727,-5.826,0;2.9355,1.8942,0;-2.7558,-3.547,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.6368,-3.2796,0;-1.1389,-4.1469,0;-.9542,-3.4643,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.4637,-4.0422,0;-8.2328,-3.403,0;-8.1678,-4.1071,0;-6.995,-1.7354,0;-6.8275,-.7496,0;-7.4042,-1.1587,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.7498,-2.6342,0;-2.7498,-2.6327,0;-1.575,5.8457,0;-3.6957,2.3691,0;3.9768,.9121,0;-2.5848,-4.9682,0;

Duplicates ChEBI186021_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.sdf

Formula	C₃₇H₄₄N₂O₆
MW	612.76
InChIKey	XCUCMLUTCAKSOZ-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	161.03238
PM7_Total_Energy_ev	-7267.10675
PM7_Electronic_Energy_ev	-84441.02915
PM7_Dipole_Debye	4.4843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.04
PM7_LUMO_Energy_ev	-4.874
PM7_COSMO_Area_square_ang	565.03
PM7_COSMO_Volue_cubic_ang	775.15
PM7_Electron_Affinity_ev	4.874
PM7_Ionization_Energy_ev	13.04
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-8.957
PM7_Electronigativity_ev	8.957
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	9.82462025471467
OPENEYE_Name	4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-[[(1~{R},2~{R})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]phenol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)OC)O
Canonical_SMILES	COc1cc2CC[N@H+]([C@@H](c2cc1Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(OC)c(c2)OC)Cc1ccc(cc1)O)C
InChI	1/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(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/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/p+2/t30-,31-/m1/s1
AuxInfo	1/1/N:31,32,34,33,35,1,2,3,4,5,6,26,25,27,28,36,37,11,8,7,10,9,16,17,13,12,18,15,14,29,30,19,24,22,21,23,20,38,39,40,41,44,43,45,42/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;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s18;s19;s20s24;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:-.1361,3.4474,0;1.1949,4.5603,0;-4.1185,-.3835,0;-.7809,4.2186,0;.5501,5.3315,0;-4.1244,.6165,0;.8707,-.4993,0;-5.8744,-4.0636,0;.8707,1.5185,0;-4.5824,-2.5136,0;-2.3834,-.3783,0;1.7371,0,0;-4.8891,-4.2348,0;1.7414,1.0089,0;-4.2399,-3.4625,0;.8485,3.6222,0;-3.2524,-.8835,0;-.441,5.1645,0;-3.2553,1.1217,0;0,1.0089,0;;-6.2235,-3.1225,0;-5.5775,-2.3476,0;-2.3804,.6268,0;2.6039,-.5053,0;-4.5469,-5.1779,0;3.4805,-.0073,0;-3.5546,-5.3566,0;2.6125,1.5125,0;-3.2483,-3.6335,0;4.0927,2.6424,0;-1.3878,-3.7133,0;-.8638,-1.5013,0;-7.8482,-3.7226,0;-6.9112,-1.2425,0;1.9711,2.2797,0;-3.2498,-2.6335,0;3.4848,1.0014,0;-2.9055,-4.5846,0;-1.0825,5.9317,0;-3.2613,2.1217,0;-.8675,1.5063,0;-.8653,-.5013,0;-7.2091,-2.9535,0;-5.9254,-1.41,0;-.3073,2.9776,0;1.6876,4.6456,0;-4.5508,-.6348,0;-1.2732,4.1312,0;.7234,5.8005,0;-4.5585,.8646,0;.8712,-.9993,0;-6.1941,-4.448,0;.8707,2.0185,0;-4.2622,-2.1295,0;-1.9504,-.6283,0;2.923,-.8903,0;2.2806,-.8867,0;-4.5482,-5.6779,0;-5.0394,-5.2638,0;3.9733,.077,0;3.6487,-.4782,0;-3.1221,-5.6075,0;-3.727,-5.826,0;2.9355,1.8942,0;-2.7558,-3.547,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.6368,-3.2796,0;-1.1389,-4.1469,0;-.9542,-3.4643,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.4637,-4.0422,0;-8.2328,-3.403,0;-8.1678,-4.1071,0;-6.995,-1.7354,0;-6.8275,-.7496,0;-7.4042,-1.1587,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.7498,-2.6342,0;-2.7498,-2.6327,0;-1.575,5.8457,0;-3.6957,2.3691,0;3.9768,.9121,0;-2.5848,-4.9682,0;
Duplicates	ChEBI186021_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186021_p7.sdf