CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9509_p7 (4338)

Formula C₄₁H₅₀N₂O₈

MW 698.85

InChIKey ZCTJIMXXSXQXRI-DAWAUWSGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 7.3671

PSA 82.72

MR 206.395

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.96071

PM7_Total_Energy_ev -8428.97316

PM7_Electronic_Energy_ev -100633.90344

PM7_Dipole_Debye 11.11047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.392

PM7_LUMO_Energy_ev -5.31

PM7_COSMO_Area_square_ang 660.22

PM7_COSMO_Volue_cubic_ang 847.3

PM7_Electron_Affinity_ev 5.31

PM7_Ionization_Energy_ev 12.392

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -8.851

PM7_Electronigativity_ev 8.851

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 11.061875317706862

OPENEYE_Name (6~{S},6~{a}~{S})-9-[2-[[(1~{S},2~{S})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-4,5-dimethoxy-phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium

SMILES c1c-2c(cc(c1OC)Oc3cc(c(cc3CC4c5cc(c(cc5CC[NH+]4C)OC)OC)OC)OC)CC6c7c2c(c(cc7CC[NH+]6C)OC)OC

Canonical_SMILES COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1[N@@H+](C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(OC)c(OC)cc3CC[N@@H+]1C

InChI 1/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/p+2/fC41H50N2O8/h42-43H/q+2

InChI_3D 1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/p+2/t29-,30-/m0/s1

AuxInfo 1/1/N:33,32,35,38,37,34,39,36,40,26,27,29,28,25,41,3,4,2,6,5,1,7,11,12,10,15,13,8,31,30,22,18,21,20,16,23,17,19,14,9,24,43,42,46,49,48,45,50,47,51,44/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;s8;d2s8;d3;d4;d5s11;d9s12;d6;s1;s2d16;s3;s4;s5d18;s6;d7s15;s7d21;s9d19;s10;s11;s12;s27;s26;s14s25;s13;;;;;;;;;;s15s31;s28s30s32;s29s31s33;s17s22;s16s34;s18s35;s19s36;s20s37;s21s38;s23s39;s24s40;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;/rC:.8727,1.5179,0;.8749,-.5054,0;-5.7985,-2.6774,0;4.3484,2.5419,0;-3.8099,-2.335,0;-1.7381,-2.9999,0;.0022,-2.0039,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-5.4534,-1.7389,0;4.3547,1.5371,0;-4.4599,-1.5634,0;3.4933,1.0293,0;-1.733,-1.9999,0;.0014,1.0126,0;;-5.1587,-3.4508,0;3.473,3.0368,0;-4.1644,-3.2796,0;-.8687,-3.5045,0;-.8672,-1.4993,0;.0058,-3.009,0;2.604,2.5267,0;2.6248,-.4979,0;-6.0985,-.9704,0;5.2458,1.0402,0;5.2552,.0208,0;-5.7565,-.022,0;3.4985,.0102,0;-4.1114,-.6195,0;5.511,-1.8259,0;-3.2491,1.031,0;-1.5147,2.8872,0;-6.4916,-4.5568,0;2.5948,4.5297,0;-3.3975,-5.5652,0;-1.7426,-4.9999,0;.8684,-4.511,0;.2186,2.8766,0;-3.2465,-1.1214,0;4.3788,-.4915,0;-4.7631,.1534,0;-.8664,-.4993,0;-1.5144,1.8872,0;-5.5058,-4.3886,0;3.4649,4.0368,0;-3.0489,-4.6279,0;-.874,-4.5044,0;.8707,-3.511,0;1.0793,3.3857,0;.8712,2.0179,0;.876,-1.0054,0;-6.2913,-2.7617,0;4.7795,2.7952,0;-3.3172,-2.2502,0;-2.1721,-3.2483,0;.435,-1.7536,0;2.9473,-.88,0;2.3044,-.8817,0;-6.532,-.7213,0;-6.4195,-1.3538,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;-5.7571,.478,0;-6.2491,.0638,0;3.9302,.2625,0;-3.7901,-.2364,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-2.9983,.5984,0;-3.4998,1.4636,0;-2.8165,1.2817,0;-1.0147,2.8873,0;-2.0147,2.887,0;-1.5148,3.3872,0;-6.5757,-4.0639,0;-6.4074,-5.0497,0;-6.9844,-4.6409,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-3.8661,-5.3909,0;-2.9288,-5.7395,0;-3.5717,-6.0339,0;-1.9903,-4.5656,0;-1.4948,-5.4342,0;-2.1769,-5.2477,0;.3684,-4.5098,0;1.3684,-4.5121,0;.8673,-5.011,0;.4732,2.4462,0;-.0359,3.307,0;-.2117,2.622,0;-2.9956,-.689,0;-3.4975,-1.5539,0;4.0595,-.8763,0;-4.9346,.6231,0;

Duplicates ChEBI9509_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.sdf

Formula	C₄₁H₅₀N₂O₈
MW	698.85
InChIKey	ZCTJIMXXSXQXRI-DAWAUWSGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	7.3671
PSA	82.72
MR	206.395
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.96071
PM7_Total_Energy_ev	-8428.97316
PM7_Electronic_Energy_ev	-100633.90344
PM7_Dipole_Debye	11.11047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.392
PM7_LUMO_Energy_ev	-5.31
PM7_COSMO_Area_square_ang	660.22
PM7_COSMO_Volue_cubic_ang	847.3
PM7_Electron_Affinity_ev	5.31
PM7_Ionization_Energy_ev	12.392
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-8.851
PM7_Electronigativity_ev	8.851
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	11.061875317706862
OPENEYE_Name	(6~{S},6~{a}~{S})-9-[2-[[(1~{S},2~{S})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-4,5-dimethoxy-phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium
SMILES	c1c-2c(cc(c1OC)Oc3cc(c(cc3CC4c5cc(c(cc5CC[NH+]4C)OC)OC)OC)OC)CC6c7c2c(c(cc7CC[NH+]6C)OC)OC
Canonical_SMILES	COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1[N@@H+](C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(OC)c(OC)cc3CC[N@@H+]1C
InChI	1/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/p+2/fC41H50N2O8/h42-43H/q+2
InChI_3D	1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/p+2/t29-,30-/m0/s1
AuxInfo	1/1/N:33,32,35,38,37,34,39,36,40,26,27,29,28,25,41,3,4,2,6,5,1,7,11,12,10,15,13,8,31,30,22,18,21,20,16,23,17,19,14,9,24,43,42,46,49,48,45,50,47,51,44/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;s8;d2s8;d3;d4;d5s11;d9s12;d6;s1;s2d16;s3;s4;s5d18;s6;d7s15;s7d21;s9d19;s10;s11;s12;s27;s26;s14s25;s13;;;;;;;;;;s15s31;s28s30s32;s29s31s33;s17s22;s16s34;s18s35;s19s36;s20s37;s21s38;s23s39;s24s40;s1;s2;s3;s4;s5;s6;s7;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;/rC:.8727,1.5179,0;.8749,-.5054,0;-5.7985,-2.6774,0;4.3484,2.5419,0;-3.8099,-2.335,0;-1.7381,-2.9999,0;.0022,-2.0039,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-5.4534,-1.7389,0;4.3547,1.5371,0;-4.4599,-1.5634,0;3.4933,1.0293,0;-1.733,-1.9999,0;.0014,1.0126,0;;-5.1587,-3.4508,0;3.473,3.0368,0;-4.1644,-3.2796,0;-.8687,-3.5045,0;-.8672,-1.4993,0;.0058,-3.009,0;2.604,2.5267,0;2.6248,-.4979,0;-6.0985,-.9704,0;5.2458,1.0402,0;5.2552,.0208,0;-5.7565,-.022,0;3.4985,.0102,0;-4.1114,-.6195,0;5.511,-1.8259,0;-3.2491,1.031,0;-1.5147,2.8872,0;-6.4916,-4.5568,0;2.5948,4.5297,0;-3.3975,-5.5652,0;-1.7426,-4.9999,0;.8684,-4.511,0;.2186,2.8766,0;-3.2465,-1.1214,0;4.3788,-.4915,0;-4.7631,.1534,0;-.8664,-.4993,0;-1.5144,1.8872,0;-5.5058,-4.3886,0;3.4649,4.0368,0;-3.0489,-4.6279,0;-.874,-4.5044,0;.8707,-3.511,0;1.0793,3.3857,0;.8712,2.0179,0;.876,-1.0054,0;-6.2913,-2.7617,0;4.7795,2.7952,0;-3.3172,-2.2502,0;-2.1721,-3.2483,0;.435,-1.7536,0;2.9473,-.88,0;2.3044,-.8817,0;-6.532,-.7213,0;-6.4195,-1.3538,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;-5.7571,.478,0;-6.2491,.0638,0;3.9302,.2625,0;-3.7901,-.2364,0;5.1297,-2.1494,0;5.8922,-1.5024,0;5.8344,-2.2072,0;-2.9983,.5984,0;-3.4998,1.4636,0;-2.8165,1.2817,0;-1.0147,2.8873,0;-2.0147,2.887,0;-1.5148,3.3872,0;-6.5757,-4.0639,0;-6.4074,-5.0497,0;-6.9844,-4.6409,0;2.8413,4.9647,0;2.3483,4.0947,0;2.1598,4.7762,0;-3.8661,-5.3909,0;-2.9288,-5.7395,0;-3.5717,-6.0339,0;-1.9903,-4.5656,0;-1.4948,-5.4342,0;-2.1769,-5.2477,0;.3684,-4.5098,0;1.3684,-4.5121,0;.8673,-5.011,0;.4732,2.4462,0;-.0359,3.307,0;-.2117,2.622,0;-2.9956,-.689,0;-3.4975,-1.5539,0;4.0595,-.8763,0;-4.9346,.6231,0;
Duplicates	ChEBI9509_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9509_p7.sdf