CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2487_p7 (616)

Formula C₄₂H₅₂N₂O₉

MW 728.88

InChIKey UEKRHVIBSZVFQN-GGPNVTISNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.72

logP 7.3757

PSA 91.95

MR 212.887

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.35521

PM7_Total_Energy_ev -8873.75284

PM7_Electronic_Energy_ev -107754.6085

PM7_Dipole_Debye 9.00243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.352

PM7_LUMO_Energy_ev -5.221

PM7_COSMO_Area_square_ang 682.51

PM7_COSMO_Volue_cubic_ang 878.04

PM7_Electron_Affinity_ev 5.221

PM7_Ionization_Energy_ev 12.352

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -8.7865

PM7_Electronigativity_ev 8.7865

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 10.826333228158743

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]-1,2,3,10-tetramethoxy-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(c(c7CC[NH+]6C)OC)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)c(c3CC[N@@H+]1C)OC

InChI 1/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/p+2/fC42H52N2O9/h43-44H/q+2

InChI_3D 1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/p+2/t29-,30-/m0/s1

AuxInfo 1/1/N:33,32,35,37,36,34,38,40,39,41,26,27,28,29,25,42,3,2,5,4,1,6,10,9,14,13,11,7,31,30,20,17,19,18,15,21,16,12,8,23,22,24,44,43,47,49,48,46,50,52,51,53,45/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s7;d2s7;d3;d4s10;d8;s12;d5;s1;s2d15;s3;s4d17;s5;d6s14;s6d19;s8;d13;d22s23;s9;s10;s13;s26;s27;s12s25;s11;;;;;;;;;;;s14s31;s29s30s32;s28s31s33;s16s20;s15s34;s17s35;s18s36;s19s37;s21s38;s22s39;s23s40;s24s41;s1;s2;s3;s4;s5;s6;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;s41;s42;s42;s43;s44;/rC:.8727,1.5179,0;.8749,-.5054,0;-5.7985,-2.6774,0;-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;-4.4599,-1.5634,0;3.4933,1.0293,0;4.3547,1.5371,0;-1.733,-1.9999,0;.0014,1.0126,0;;-5.1587,-3.4508,0;-4.1644,-3.2796,0;-.8687,-3.5045,0;-.8672,-1.4993,0;.0058,-3.009,0;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;2.6248,-.4979,0;-6.0985,-.9704,0;5.2458,1.0402,0;-5.7565,-.022,0;5.2552,.0208,0;3.4985,.0102,0;-4.1114,-.6195,0;3.2613,-1.8383,0;-3.2491,1.031,0;-.865,2.5124,0;-6.4916,-4.5568,0;-3.3975,-5.5652,0;-1.7426,-4.9999,0;.8684,-4.511,0;1.7222,4.0175,0;6.727,2.9351,0;4.3268,4.5438,0;-3.2465,-1.1214,0;4.3788,-.4915,0;-4.7631,.1534,0;-.8664,-.4993,0;-.8648,1.5124,0;-5.5058,-4.3886,0;-3.0489,-4.6279,0;-.874,-4.5044,0;.8707,-3.511,0;1.7328,3.0176,0;5.8572,3.4285,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;-6.2913,-2.7617,0;-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;-5.7571,.478,0;-6.2491,.0638,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;-3.7901,-.2364,0;3.6461,-2.1575,0;2.8766,-1.519,0;2.9421,-2.2231,0;-2.9983,.5984,0;-3.4998,1.4636,0;-2.8165,1.2817,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-6.5757,-4.0639,0;-6.4074,-5.0497,0;-6.9844,-4.6409,0;-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;1.2223,4.0122,0;2.2222,4.0228,0;1.717,4.5175,0;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-2.9956,-.689,0;-3.4975,-1.5539,0;4.7023,-.8728,0;-4.9346,.6231,0;

Duplicates ChEBI2487_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.sdf

Formula	C₄₂H₅₂N₂O₉
MW	728.88
InChIKey	UEKRHVIBSZVFQN-GGPNVTISNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.72
logP	7.3757
PSA	91.95
MR	212.887
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.35521
PM7_Total_Energy_ev	-8873.75284
PM7_Electronic_Energy_ev	-107754.6085
PM7_Dipole_Debye	9.00243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.352
PM7_LUMO_Energy_ev	-5.221
PM7_COSMO_Area_square_ang	682.51
PM7_COSMO_Volue_cubic_ang	878.04
PM7_Electron_Affinity_ev	5.221
PM7_Ionization_Energy_ev	12.352
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-8.7865
PM7_Electronigativity_ev	8.7865
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	10.826333228158743
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]-1,2,3,10-tetramethoxy-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(c(c7CC[NH+]6C)OC)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)c(c3CC[N@@H+]1C)OC
InChI	1/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/p+2/fC42H52N2O9/h43-44H/q+2
InChI_3D	1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/p+2/t29-,30-/m0/s1
AuxInfo	1/1/N:33,32,35,37,36,34,38,40,39,41,26,27,28,29,25,42,3,2,5,4,1,6,10,9,14,13,11,7,31,30,20,17,19,18,15,21,16,12,8,23,22,24,44,43,47,49,48,46,50,52,51,53,45/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s7;d2s7;d3;d4s10;d8;s12;d5;s1;s2d15;s3;s4d17;s5;d6s14;s6d19;s8;d13;d22s23;s9;s10;s13;s26;s27;s12s25;s11;;;;;;;;;;;s14s31;s29s30s32;s28s31s33;s16s20;s15s34;s17s35;s18s36;s19s37;s21s38;s22s39;s23s40;s24s41;s1;s2;s3;s4;s5;s6;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;s41;s42;s42;s43;s44;/rC:.8727,1.5179,0;.8749,-.5054,0;-5.7985,-2.6774,0;-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;-4.4599,-1.5634,0;3.4933,1.0293,0;4.3547,1.5371,0;-1.733,-1.9999,0;.0014,1.0126,0;;-5.1587,-3.4508,0;-4.1644,-3.2796,0;-.8687,-3.5045,0;-.8672,-1.4993,0;.0058,-3.009,0;2.604,2.5267,0;4.3484,2.5419,0;3.473,3.0368,0;2.6248,-.4979,0;-6.0985,-.9704,0;5.2458,1.0402,0;-5.7565,-.022,0;5.2552,.0208,0;3.4985,.0102,0;-4.1114,-.6195,0;3.2613,-1.8383,0;-3.2491,1.031,0;-.865,2.5124,0;-6.4916,-4.5568,0;-3.3975,-5.5652,0;-1.7426,-4.9999,0;.8684,-4.511,0;1.7222,4.0175,0;6.727,2.9351,0;4.3268,4.5438,0;-3.2465,-1.1214,0;4.3788,-.4915,0;-4.7631,.1534,0;-.8664,-.4993,0;-.8648,1.5124,0;-5.5058,-4.3886,0;-3.0489,-4.6279,0;-.874,-4.5044,0;.8707,-3.511,0;1.7328,3.0176,0;5.8572,3.4285,0;3.4649,4.0368,0;.8712,2.0179,0;.876,-1.0054,0;-6.2913,-2.7617,0;-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;-5.7571,.478,0;-6.2491,.0638,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;-3.7901,-.2364,0;3.6461,-2.1575,0;2.8766,-1.519,0;2.9421,-2.2231,0;-2.9983,.5984,0;-3.4998,1.4636,0;-2.8165,1.2817,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-6.5757,-4.0639,0;-6.4074,-5.0497,0;-6.9844,-4.6409,0;-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;1.2223,4.0122,0;2.2222,4.0228,0;1.717,4.5175,0;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-2.9956,-.689,0;-3.4975,-1.5539,0;4.7023,-.8728,0;-4.9346,.6231,0;
Duplicates	ChEBI2487_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2487_p7.sdf