CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188627_p7 (102934)

Formula C₃₉H₄₈N₂O₆

MW 640.82

InChIKey UHYCXSGUNAWVBW-XVSIVUIANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 7.3695

PSA 64.26

MR 194.417

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.35365

PM7_Total_Energy_ev -7566.02032

PM7_Electronic_Energy_ev -92049.05639

PM7_Dipole_Debye 4.53748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.149

PM7_LUMO_Energy_ev -4.907

PM7_COSMO_Area_square_ang 573.84

PM7_COSMO_Volue_cubic_ang 819.86

PM7_Electron_Affinity_ev 4.907

PM7_Ionization_Energy_ev 13.149

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -9.028

PM7_Electronigativity_ev 9.028

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 9.888957049259888

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

SMILES c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc(ccc4OC)CC5c6cc(c(cc6CC[NH+]5C)OC)OC

Canonical_SMILES COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC

InChI 1/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/p+2/fC39H48N2O6/h40-41H/q+2

InChI_3D 1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/p+2/t32-,33-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,37,1,2,3,4,5,6,25,26,27,28,38,39,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,40,41,43,44,45,46,47,42/E:(8,9)(11,12)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s7;s8;s9d20;s10d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s18s24;s19s33;s20s34;s21s35;s22s36;s23s37;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;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;/rC:1.676,3.985,0;.345,2.872,0;.6909,8.8877,0;1.0312,4.7561,0;-.2998,3.6432,0;-.2947,8.7186,0;.8707,-.4993,0;3.2687,11.1299,0;.8707,1.5185,0;1.9685,9.5868,0;.9892,7.1784,0;1.7371,0,0;3.6095,10.1898,0;1.7414,1.0089,0;2.9627,9.4155,0;1.3296,3.0468,0;1.3346,8.1224,0;.04,4.5892,0;-.6402,7.7746,0;;2.2811,11.3091,0;0,1.0089,0;1.631,10.5376,0;0,6.9997,0;2.6039,-.5053,0;4.5979,10.0177,0;3.4805,-.0073,0;4.9474,9.072,0;2.6125,1.5125,0;3.3043,8.4691,0;4.0927,2.6424,0;3.7082,6.6512,0;-2.265,8.3747,0;-.8638,-1.5013,0;2.5878,13.0138,0;-2.3827,1.3768,0;.3098,11.6575,0;1.9711,2.2797,0;2.3195,8.2957,0;3.4848,1.0014,0;4.3007,8.2978,0;-.6014,5.3563,0;-1.6258,7.6056,0;-.8653,-.5013,0;1.9424,12.25,0;-1.5181,1.8794,0;.6471,10.7161,0;2.1687,4.0702,0;.1738,2.4023,0;.8628,9.3572,0;1.2044,5.2252,0;-.7921,3.5558,0;-.6149,9.1027,0;.8712,-.9993,0;3.5912,11.5119,0;.8707,2.0185,0;1.6463,9.2045,0;1.311,6.7957,0;2.923,-.8903,0;2.2806,-.8867,0;5.09,10.1065,0;4.5964,10.5177,0;3.9733,.077,0;3.6487,-.4782,0;5.27,8.69,0;5.3794,9.3237,0;2.9355,1.8942,0;3.3053,7.9691,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.1787,6.4819,0;3.2377,6.8205,0;3.5389,6.1807,0;-1.8804,8.6943,0;-2.6495,8.0551,0;-2.5845,8.7592,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.9697,12.691,0;2.206,13.3365,0;2.9106,13.3956,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;.7805,11.8262,0;-.1609,11.4889,0;.1411,12.1282,0;2.3546,2.6004,0;1.5875,1.9589,0;2.4061,7.8033,0;2.2328,8.7881,0;3.9768,.9121,0;4.7345,8.0491,0;

Duplicates ChEBI188627_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.sdf

Formula	C₃₉H₄₈N₂O₆
MW	640.82
InChIKey	UHYCXSGUNAWVBW-XVSIVUIANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	7.3695
PSA	64.26
MR	194.417
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.35365
PM7_Total_Energy_ev	-7566.02032
PM7_Electronic_Energy_ev	-92049.05639
PM7_Dipole_Debye	4.53748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.149
PM7_LUMO_Energy_ev	-4.907
PM7_COSMO_Area_square_ang	573.84
PM7_COSMO_Volue_cubic_ang	819.86
PM7_Electron_Affinity_ev	4.907
PM7_Ionization_Energy_ev	13.149
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-9.028
PM7_Electronigativity_ev	9.028
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	9.888957049259888
OPENEYE_Name	(1~{S},2~{S})-1-[[4-[5-[[(1~{S},2~{S})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc(ccc4OC)CC5c6cc(c(cc6CC[NH+]5C)OC)OC
Canonical_SMILES	COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC
InChI	1/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/p+2/fC39H48N2O6/h40-41H/q+2
InChI_3D	1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/p+2/t32-,33-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,37,1,2,3,4,5,6,25,26,27,28,38,39,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,40,41,43,44,45,46,47,42/E:(8,9)(11,12)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s7;s8;s9d20;s10d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s18s24;s19s33;s20s34;s21s35;s22s36;s23s37;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;s36;s37;s37;s37;s38;s38;s39;s39;s40;s41;/rC:1.676,3.985,0;.345,2.872,0;.6909,8.8877,0;1.0312,4.7561,0;-.2998,3.6432,0;-.2947,8.7186,0;.8707,-.4993,0;3.2687,11.1299,0;.8707,1.5185,0;1.9685,9.5868,0;.9892,7.1784,0;1.7371,0,0;3.6095,10.1898,0;1.7414,1.0089,0;2.9627,9.4155,0;1.3296,3.0468,0;1.3346,8.1224,0;.04,4.5892,0;-.6402,7.7746,0;;2.2811,11.3091,0;0,1.0089,0;1.631,10.5376,0;0,6.9997,0;2.6039,-.5053,0;4.5979,10.0177,0;3.4805,-.0073,0;4.9474,9.072,0;2.6125,1.5125,0;3.3043,8.4691,0;4.0927,2.6424,0;3.7082,6.6512,0;-2.265,8.3747,0;-.8638,-1.5013,0;2.5878,13.0138,0;-2.3827,1.3768,0;.3098,11.6575,0;1.9711,2.2797,0;2.3195,8.2957,0;3.4848,1.0014,0;4.3007,8.2978,0;-.6014,5.3563,0;-1.6258,7.6056,0;-.8653,-.5013,0;1.9424,12.25,0;-1.5181,1.8794,0;.6471,10.7161,0;2.1687,4.0702,0;.1738,2.4023,0;.8628,9.3572,0;1.2044,5.2252,0;-.7921,3.5558,0;-.6149,9.1027,0;.8712,-.9993,0;3.5912,11.5119,0;.8707,2.0185,0;1.6463,9.2045,0;1.311,6.7957,0;2.923,-.8903,0;2.2806,-.8867,0;5.09,10.1065,0;4.5964,10.5177,0;3.9733,.077,0;3.6487,-.4782,0;5.27,8.69,0;5.3794,9.3237,0;2.9355,1.8942,0;3.3053,7.9691,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.1787,6.4819,0;3.2377,6.8205,0;3.5389,6.1807,0;-1.8804,8.6943,0;-2.6495,8.0551,0;-2.5845,8.7592,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.9697,12.691,0;2.206,13.3365,0;2.9106,13.3956,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;.7805,11.8262,0;-.1609,11.4889,0;.1411,12.1282,0;2.3546,2.6004,0;1.5875,1.9589,0;2.4061,7.8033,0;2.2328,8.7881,0;3.9768,.9121,0;4.7345,8.0491,0;
Duplicates	ChEBI188627_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188627_p7.sdf