CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5568_p7 (2361)

Formula C₃₆H₄₂N₂O₆

MW 598.74

InChIKey FDABVSXGAMFQQH-NMFMILQJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.71

logP 6.4605

PSA 97.26

MR 181.01

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.27822

PM7_Total_Energy_ev -7117.59382

PM7_Electronic_Energy_ev -77813.09735

PM7_Dipole_Debye 6.61571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.774

PM7_LUMO_Energy_ev -4.892

PM7_COSMO_Area_square_ang 571.43

PM7_COSMO_Volue_cubic_ang 740.62

PM7_Electron_Affinity_ev 4.892

PM7_Ionization_Energy_ev 12.774

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -8.833

PM7_Electronigativity_ev 8.833

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 9.898742578025882

OPENEYE_Name (1~{R},2~{R})-1-[[4-[2-hydroxy-5-[[(1~{R},2~{R})-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

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

Canonical_SMILES COc1cc2CC[N@H+]([C@@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(O)c(c2)OC)C

InChI 1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/fC36H42N2O6/h37-38H/q+2

InChI_3D 1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1

AuxInfo 1/1/N:31,32,33,34,1,2,3,4,5,6,25,26,27,28,35,36,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,37,38,39,40,41,43,44,42/E:(5,6)(8,9)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s20;s21;s18s24;s22s33;s23s34;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;s36;s36;s39;s40;s41;s37;s38;/rC:1.1949,4.5603,0;-.1361,3.4474,0;-4.5291,5.9895,0;.5501,5.3315,0;-.7809,4.2186,0;-4.1882,6.9296,0;.8707,-.4993,0;-7.1924,3.8496,0;.8707,1.5185,0;-5.4435,4.856,0;-2.8997,5.3933,0;1.7371,0,0;-6.3275,3.3477,0;1.7414,1.0089,0;-5.4509,3.8471,0;.8485,3.6222,0;-3.8899,5.2205,0;-.441,5.1645,0;-3.198,7.1024,0;0,1.0089,0;-6.3194,5.3565,0;;-7.1939,4.8533,0;-2.5487,6.3352,0;2.6039,-.5053,0;-6.3332,2.3444,0;3.4805,-.0073,0;-5.4643,1.8329,0;2.6125,1.5125,0;-4.58,3.3433,0;4.0927,2.6424,0;-2.8624,2.6239,0;-.8638,-1.5013,0;-8.0599,6.3533,0;1.9711,2.2797,0;-4.2349,4.2819,0;3.4848,1.0014,0;-4.5879,2.3323,0;-2.8571,8.0426,0;-.8675,1.5063,0;-6.3209,6.3565,0;-1.5636,6.5071,0;-.8653,-.5013,0;-8.0599,5.3533,0;1.6876,4.6456,0;-.3073,2.9776,0;-5.0217,5.9036,0;.7234,5.8005,0;-1.2732,4.1312,0;-4.5095,7.3127,0;.8712,-.9993,0;-7.6255,3.5998,0;.8707,2.0185,0;-5.0101,5.1053,0;-2.5801,5.0088,0;2.923,-.8903,0;2.2806,-.8867,0;-6.5077,1.8758,0;-6.825,2.4344,0;3.9733,.077,0;3.6487,-.4782,0;-5.1455,1.4478,0;-5.7886,1.4524,0;2.9355,1.8942,0;-4.088,3.2537,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-2.9457,3.1169,0;-2.7791,2.1309,0;-2.3693,2.7072,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.5599,6.3533,0;-8.5599,6.3533,0;-8.0599,6.8533,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.7656,4.1094,0;-4.7042,4.4544,0;-3.1789,8.4252,0;-.869,2.0063,0;-5.8883,6.6071,0;3.9768,.9121,0;-4.4199,1.8614,0;

Duplicates ChEBI5568_p7;ChEBI6642_s0_p7;ChEBI16777_p7;ChEBI57894_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.sdf

Formula	C₃₆H₄₂N₂O₆
MW	598.74
InChIKey	FDABVSXGAMFQQH-NMFMILQJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.71
logP	6.4605
PSA	97.26
MR	181.01
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.27822
PM7_Total_Energy_ev	-7117.59382
PM7_Electronic_Energy_ev	-77813.09735
PM7_Dipole_Debye	6.61571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.774
PM7_LUMO_Energy_ev	-4.892
PM7_COSMO_Area_square_ang	571.43
PM7_COSMO_Volue_cubic_ang	740.62
PM7_Electron_Affinity_ev	4.892
PM7_Ionization_Energy_ev	12.774
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-8.833
PM7_Electronigativity_ev	8.833
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	9.898742578025882
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[2-hydroxy-5-[[(1~{R},2~{R})-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)O
Canonical_SMILES	COc1cc2CC[N@H+]([C@@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(O)c(c2)OC)C
InChI	1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/fC36H42N2O6/h37-38H/q+2
InChI_3D	1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1
AuxInfo	1/1/N:31,32,33,34,1,2,3,4,5,6,25,26,27,28,35,36,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,37,38,39,40,41,43,44,42/E:(5,6)(8,9)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s20;s21;s18s24;s22s33;s23s34;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;s36;s36;s39;s40;s41;s37;s38;/rC:1.1949,4.5603,0;-.1361,3.4474,0;-4.5291,5.9895,0;.5501,5.3315,0;-.7809,4.2186,0;-4.1882,6.9296,0;.8707,-.4993,0;-7.1924,3.8496,0;.8707,1.5185,0;-5.4435,4.856,0;-2.8997,5.3933,0;1.7371,0,0;-6.3275,3.3477,0;1.7414,1.0089,0;-5.4509,3.8471,0;.8485,3.6222,0;-3.8899,5.2205,0;-.441,5.1645,0;-3.198,7.1024,0;0,1.0089,0;-6.3194,5.3565,0;;-7.1939,4.8533,0;-2.5487,6.3352,0;2.6039,-.5053,0;-6.3332,2.3444,0;3.4805,-.0073,0;-5.4643,1.8329,0;2.6125,1.5125,0;-4.58,3.3433,0;4.0927,2.6424,0;-2.8624,2.6239,0;-.8638,-1.5013,0;-8.0599,6.3533,0;1.9711,2.2797,0;-4.2349,4.2819,0;3.4848,1.0014,0;-4.5879,2.3323,0;-2.8571,8.0426,0;-.8675,1.5063,0;-6.3209,6.3565,0;-1.5636,6.5071,0;-.8653,-.5013,0;-8.0599,5.3533,0;1.6876,4.6456,0;-.3073,2.9776,0;-5.0217,5.9036,0;.7234,5.8005,0;-1.2732,4.1312,0;-4.5095,7.3127,0;.8712,-.9993,0;-7.6255,3.5998,0;.8707,2.0185,0;-5.0101,5.1053,0;-2.5801,5.0088,0;2.923,-.8903,0;2.2806,-.8867,0;-6.5077,1.8758,0;-6.825,2.4344,0;3.9733,.077,0;3.6487,-.4782,0;-5.1455,1.4478,0;-5.7886,1.4524,0;2.9355,1.8942,0;-4.088,3.2537,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-2.9457,3.1169,0;-2.7791,2.1309,0;-2.3693,2.7072,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.5599,6.3533,0;-8.5599,6.3533,0;-8.0599,6.8533,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.7656,4.1094,0;-4.7042,4.4544,0;-3.1789,8.4252,0;-.869,2.0063,0;-5.8883,6.6071,0;3.9768,.9121,0;-4.4199,1.8614,0;
Duplicates	ChEBI5568_p7;ChEBI6642_s0_p7;ChEBI16777_p7;ChEBI57894_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p7.sdf