CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4331_p7 (1703)

Formula C₃₈H₄₆N₂O₆

MW 626.79

InChIKey AQASRZOCERRGBL-UCXUNRKENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 7.0665

PSA 75.26

MR 189.948

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.62287

PM7_Total_Energy_ev -7416.50256

PM7_Electronic_Energy_ev -88935.2977

PM7_Dipole_Debye 7.80015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.018

PM7_LUMO_Energy_ev -4.943

PM7_COSMO_Area_square_ang 546.32

PM7_COSMO_Volue_cubic_ang 791.72

PM7_Electron_Affinity_ev 4.943

PM7_Ionization_Energy_ev 13.018

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -8.9805

PM7_Electronigativity_ev 8.9805

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 9.987539349845202

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

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

Canonical_SMILES COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(OC)c(c2)OC)C

InChI 1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/fC38H46N2O6/h39-40H/q+2

InChI_3D 1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/t31-,32-/m1/s1

AuxInfo 1/1/N:31,32,33,34,35,36,1,2,3,4,5,6,25,26,27,28,37,38,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,24,20,21,22,23,39,40,41,43,44,45,46,42/E:(7,8)(10,11)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s18s24;s20s33;s21s34;s22s35;s23s36;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;s38;s38;s41;s39;s40;/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;-.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;-1.6258,7.6056,0;-.6014,5.3563,0;-.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;-.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;-1.9454,7.9902,0;3.9768,.9121,0;4.7345,8.0491,0;

Duplicates ChEBI4331_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.sdf

Formula	C₃₈H₄₆N₂O₆
MW	626.79
InChIKey	AQASRZOCERRGBL-UCXUNRKENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	7.0665
PSA	75.26
MR	189.948
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.62287
PM7_Total_Energy_ev	-7416.50256
PM7_Electronic_Energy_ev	-88935.2977
PM7_Dipole_Debye	7.80015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.018
PM7_LUMO_Energy_ev	-4.943
PM7_COSMO_Area_square_ang	546.32
PM7_COSMO_Volue_cubic_ang	791.72
PM7_Electron_Affinity_ev	4.943
PM7_Ionization_Energy_ev	13.018
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-8.9805
PM7_Electronigativity_ev	8.9805
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	9.987539349845202
OPENEYE_Name	4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]-2-[4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CC[NH+]5C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@H+]([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[N@H+](C)CCc2c1cc(OC)c(c2)OC)C
InChI	1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/fC38H46N2O6/h39-40H/q+2
InChI_3D	1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/t31-,32-/m1/s1
AuxInfo	1/1/N:31,32,33,34,35,36,1,2,3,4,5,6,25,26,27,28,37,38,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,24,20,21,22,23,39,40,41,43,44,45,46,42/E:(7,8)(10,11)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s18s24;s20s33;s21s34;s22s35;s23s36;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;s38;s38;s41;s39;s40;/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;-.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;-1.6258,7.6056,0;-.6014,5.3563,0;-.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;-.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;-1.9454,7.9902,0;3.9768,.9121,0;4.7345,8.0491,0;
Duplicates	ChEBI4331_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4331_p7.sdf