CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197227 (2540087)

Formula C₃₇H₄₆N₇O₂

MW 620.82

InChIKey XTUSEEYVABWUSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 6.6923

PSA 79.88

MR 186.881

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.38926

PM7_Total_Energy_ev -7050.20376

PM7_Electronic_Energy_ev -76821.81488

PM7_Dipole_Debye 5.445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.411

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 646.9

PM7_COSMO_Volue_cubic_ang 778.73

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.411

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -7.4035

PM7_Electronigativity_ev 7.4035

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 6.838654054897068

OPENEYE_Name 2,2-bis[[1-(4-~{tert}-butylphenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium

SMILES c1cc(ccc1C(C)(C)C)n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)C(C)(C)C

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)C(C)(C)C)Cc1nnn(c1)c1ccc(cc1)C(C)(C)C

InChI 1/C37H46N7O2/c1-36(2,3)28-9-13-32(14-10-28)42-21-30(38-40-42)24-44(18-17-26-19-34(45-7)35(46-8)20-27(26)23-44)25-31-22-43(41-39-31)33-15-11-29(12-16-33)37(4,5)6/h9-16,19-22H,17-18,23-25H2,1-8H3/q+1

InChI_3D 1S/C37H46N7O2/c1-36(2,3)28-9-13-32(14-10-28)42-21-30(38-40-42)24-44(18-17-26-19-34(45-7)35(46-8)20-27(26)23-44)25-31-22-43(41-39-31)33-15-11-29(12-16-33)37(4,5)6/h9-16,19-22H,17-18,23-25H2,1-8H3/q+1

AuxInfo 1/0/N:26,27,28,29,30,31,32,33,1,2,3,4,5,6,7,8,23,25,9,10,11,12,24,34,35,13,14,15,16,21,22,17,18,19,20,36,37,38,39,40,41,42,43,44,45,46/E:(1,2,3,4,5,6)(9,10,11,12)(13,14,15,16)(21,22)(24,25)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(42,43)/CRV:44+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s5d6;s7d8;s9;s10d19;d11;d12;s13;s14;s23;;;;;;;;;s21;s22;s15s26s27s28;s16s29s30s31;s21;s22;d38;d39;s11s17s40;s12s18s41;s24s25s34s35;s19s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;/rC:4.6522,7.855,0;2.983,7.3816,0;10.437,1.0469,0;9.6798,2.6079,0;4.9265,6.888,0;3.2573,6.4145,0;9.5326,.6081,0;8.7753,2.1692,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;3.6818,8.0969,0;10.506,2.0445,0;4.2305,6.1628,0;8.6972,1.1671,0;;0,1.0089,0;4.44,3.5802,0;6.1906,.5104,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.2422,9.5076,0;4.1663,10.0534,0;2.9314,10.7425,0;11.6441,3.708,0;12.517,1.9086,0;12.9802,3.2447,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;3.2043,9.7805,0;12.0805,2.8083,0;5.404,3.852,0;6.6263,-.3914,0;5.4457,4.8527,0;7.619,-.258,0;4.5033,5.2008,0;7.7974,.7306,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5,8.2142,0;2.4984,7.5046,0;10.8513,.767,0;9.7164,3.1065,0;5.4116,6.7671,0;2.9079,6.0569,0;9.4981,.1093,0;8.3623,2.4509,0;.8712,-.9993,0;.8707,2.0185,0;3.3871,4.4325,0;6.8463,1.6958,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.3787,9.0266,0;2.1058,9.9886,0;1.7612,9.3711,0;4.0299,10.5344,0;4.3027,9.5724,0;4.6473,10.1898,0;2.4503,10.6061,0;3.4124,10.879,0;2.7949,11.2236,0;11.1942,3.4898,0;12.0939,3.9262,0;11.4258,4.1579,0;12.9668,2.1268,0;12.0671,1.6903,0;12.7352,1.4587,0;12.762,3.6946,0;13.1985,2.7949,0;13.4301,3.463,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;

Duplicates CHEMBL5197227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.sdf

Formula	C₃₇H₄₆N₇O₂
MW	620.82
InChIKey	XTUSEEYVABWUSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	6.6923
PSA	79.88
MR	186.881
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.38926
PM7_Total_Energy_ev	-7050.20376
PM7_Electronic_Energy_ev	-76821.81488
PM7_Dipole_Debye	5.445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.411
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	646.9
PM7_COSMO_Volue_cubic_ang	778.73
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.411
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-7.4035
PM7_Electronigativity_ev	7.4035
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	6.838654054897068
OPENEYE_Name	2,2-bis[[1-(4-~{tert}-butylphenyl)triazol-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1cc(ccc1C(C)(C)C)n2cc(nn2)C[N+]3(Cc4cc(c(cc4CC3)OC)OC)Cc5cn(nn5)c6ccc(cc6)C(C)(C)C
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)C(C)(C)C)Cc1nnn(c1)c1ccc(cc1)C(C)(C)C
InChI	1/C37H46N7O2/c1-36(2,3)28-9-13-32(14-10-28)42-21-30(38-40-42)24-44(18-17-26-19-34(45-7)35(46-8)20-27(26)23-44)25-31-22-43(41-39-31)33-15-11-29(12-16-33)37(4,5)6/h9-16,19-22H,17-18,23-25H2,1-8H3/q+1
InChI_3D	1S/C37H46N7O2/c1-36(2,3)28-9-13-32(14-10-28)42-21-30(38-40-42)24-44(18-17-26-19-34(45-7)35(46-8)20-27(26)23-44)25-31-22-43(41-39-31)33-15-11-29(12-16-33)37(4,5)6/h9-16,19-22H,17-18,23-25H2,1-8H3/q+1
AuxInfo	1/0/N:26,27,28,29,30,31,32,33,1,2,3,4,5,6,7,8,23,25,9,10,11,12,24,34,35,13,14,15,16,21,22,17,18,19,20,36,37,38,39,40,41,42,43,44,45,46/E:(1,2,3,4,5,6)(9,10,11,12)(13,14,15,16)(21,22)(24,25)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(42,43)/CRV:44+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;d9;d10s13;s1d2;s3d4;s5d6;s7d8;s9;s10d19;d11;d12;s13;s14;s23;;;;;;;;;s21;s22;s15s26s27s28;s16s29s30s31;s21;s22;d38;d39;s11s17s40;s12s18s41;s24s25s34s35;s19s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;/rC:4.6522,7.855,0;2.983,7.3816,0;10.437,1.0469,0;9.6798,2.6079,0;4.9265,6.888,0;3.2573,6.4145,0;9.5326,.6081,0;8.7753,2.1692,0;.8707,-.4993,0;.8707,1.5185,0;3.8867,4.413,0;6.9143,1.2005,0;1.7371,0,0;1.7414,1.0089,0;3.6818,8.0969,0;10.506,2.0445,0;4.2305,6.1628,0;8.6972,1.1671,0;;0,1.0089,0;4.44,3.5802,0;6.1906,.5104,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.2422,9.5076,0;4.1663,10.0534,0;2.9314,10.7425,0;11.6441,3.708,0;12.517,1.9086,0;12.9802,3.2447,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.0927,2.6424,0;5.2067,.6889,0;3.2043,9.7805,0;12.0805,2.8083,0;5.404,3.852,0;6.6263,-.3914,0;5.4457,4.8527,0;7.619,-.258,0;4.5033,5.2008,0;7.7974,.7306,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5,8.2142,0;2.4984,7.5046,0;10.8513,.767,0;9.7164,3.1065,0;5.4116,6.7671,0;2.9079,6.0569,0;9.4981,.1093,0;8.3623,2.4509,0;.8712,-.9993,0;.8707,2.0185,0;3.3871,4.4325,0;6.8463,1.6958,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.3787,9.0266,0;2.1058,9.9886,0;1.7612,9.3711,0;4.0299,10.5344,0;4.3027,9.5724,0;4.6473,10.1898,0;2.4503,10.6061,0;3.4124,10.879,0;2.7949,11.2236,0;11.1942,3.4898,0;12.0939,3.9262,0;11.4258,4.1579,0;12.9668,2.1268,0;12.0671,1.6903,0;12.7352,1.4587,0;12.762,3.6946,0;13.1985,2.7949,0;13.4301,3.463,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
Duplicates	CHEMBL5197227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197227.sdf