CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189443 (2531514)

Formula C₄₃H₄₂N₇O₄

MW 720.85

InChIKey YLLXJUDASCSBLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 103

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.06

logP 7.2553

PSA 98.34

MR 210.299

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.78665

PM7_Total_Energy_ev -8321.3251

PM7_Electronic_Energy_ev -89535.60125

PM7_Dipole_Debye 10.2442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 736.61

PM7_COSMO_Volue_cubic_ang 865.1

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -6.989

PM7_Electronigativity_ev 6.989

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 7.0935406622131865

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

SMILES c1ccc(cc1)OCc2ccc(cc2)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(cc7)COc8ccccc8

Canonical_SMILES COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)COc1ccccc1)Cc1nnn(c1)c1ccc(cc1)COc1ccccc1

InChI 1/C43H42N7O4/c1-51-42-23-34-21-22-50(27-35(34)24-43(42)52-2,28-36-25-48(46-44-36)38-17-13-32(14-18-38)30-53-40-9-5-3-6-10-40)29-37-26-49(47-45-37)39-19-15-33(16-20-39)31-54-41-11-7-4-8-12-41/h3-20,23-26H,21-22,27-31H2,1-2H3/q+1

InChI_3D 1S/C43H42N7O4/c1-51-42-23-34-21-22-50(27-35(34)24-43(42)52-2,28-36-25-48(46-44-36)38-17-13-32(14-18-38)30-53-40-9-5-3-6-10-40)29-37-26-49(47-45-37)39-19-15-33(16-20-39)31-54-41-11-7-4-8-12-41/h3-20,23-26H,21-22,27-31H2,1-2H3/q+1

AuxInfo 1/0/N:38,39,1,2,3,4,5,6,15,16,17,18,7,8,9,10,11,12,13,14,35,37,19,20,21,22,36,42,43,40,41,25,26,23,24,33,34,27,28,29,30,31,32,44,45,46,47,48,49,50,51,52,53,54/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(25,26)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(44,45)(46,47)(48,49)(53,54)/CRV:50+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s8;d9;s10;s3;d4;s5;d6;;;;;d19;d20s23;s7d8;s9d10;s11d12;s13d14;d15s16;d17s18;s19;s20d31;d21;d22;s23;s24;s35;;;s25;s26;s33;s34;s33;s34;d44;d45;s21s27s46;s22s28s47;s36s37s42s43;s31s38;s32s39;s29s40;s30s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s36;s36;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:5.2334,12.1805,0;14.7976,1.2287,0;5.5091,11.2193,0;4.2645,12.428,0;13.8991,.7896,0;14.8724,2.2259,0;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;4.8088,10.4982,0;3.5641,11.707,0;13.0669,1.3535,0;14.0402,2.7898,0;.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;3.8327,10.7384,0;13.1333,2.3564,0;;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;-.8638,-1.5013,0;-.8705,2.5063,0;3.4089,9.059,0;11.4057,2.481,0;4.0927,2.6424,0;5.2067,.6889,0;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;3.136,10.021,0;12.3054,2.9174,0;5.5817,12.5392,0;15.2115,.9482,0;5.9941,11.0976,0;4.1287,12.9093,0;13.8639,.2909,0;15.3225,2.4435,0;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;4.9466,10.0176,0;3.0797,11.8307,0;12.6177,1.1339,0;14.0776,3.2884,0;.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;-.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;2.9279,8.9225,0;3.8899,9.1954,0;11.1875,2.9308,0;11.6239,2.0311,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;

Duplicates CHEMBL5189443

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.sdf

Formula	C₄₃H₄₂N₇O₄
MW	720.85
InChIKey	YLLXJUDASCSBLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	103
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.06
logP	7.2553
PSA	98.34
MR	210.299
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.78665
PM7_Total_Energy_ev	-8321.3251
PM7_Electronic_Energy_ev	-89535.60125
PM7_Dipole_Debye	10.2442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	736.61
PM7_COSMO_Volue_cubic_ang	865.1
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-6.989
PM7_Electronigativity_ev	6.989
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	7.0935406622131865
OPENEYE_Name	6,7-dimethoxy-2,2-bis[[1-[4-(phenoxymethyl)phenyl]triazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium
SMILES	c1ccc(cc1)OCc2ccc(cc2)n3cc(nn3)C[N+]4(Cc5cc(c(cc5CC4)OC)OC)Cc6cn(nn6)c7ccc(cc7)COc8ccccc8
Canonical_SMILES	COc1cc2C[N+](CCc2cc1OC)(Cc1nnn(c1)c1ccc(cc1)COc1ccccc1)Cc1nnn(c1)c1ccc(cc1)COc1ccccc1
InChI	1/C43H42N7O4/c1-51-42-23-34-21-22-50(27-35(34)24-43(42)52-2,28-36-25-48(46-44-36)38-17-13-32(14-18-38)30-53-40-9-5-3-6-10-40)29-37-26-49(47-45-37)39-19-15-33(16-20-39)31-54-41-11-7-4-8-12-41/h3-20,23-26H,21-22,27-31H2,1-2H3/q+1
InChI_3D	1S/C43H42N7O4/c1-51-42-23-34-21-22-50(27-35(34)24-43(42)52-2,28-36-25-48(46-44-36)38-17-13-32(14-18-38)30-53-40-9-5-3-6-10-40)29-37-26-49(47-45-37)39-19-15-33(16-20-39)31-54-41-11-7-4-8-12-41/h3-20,23-26H,21-22,27-31H2,1-2H3/q+1
AuxInfo	1/0/N:38,39,1,2,3,4,5,6,15,16,17,18,7,8,9,10,11,12,13,14,35,37,19,20,21,22,36,42,43,40,41,25,26,23,24,33,34,27,28,29,30,31,32,44,45,46,47,48,49,50,51,52,53,54/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(25,26)(28,29)(30,31)(32,33)(36,37)(38,39)(40,41)(44,45)(46,47)(48,49)(53,54)/CRV:50+1/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s8;d9;s10;s3;d4;s5;d6;;;;;d19;d20s23;s7d8;s9d10;s11d12;s13d14;d15s16;d17s18;s19;s20d31;d21;d22;s23;s24;s35;;;s25;s26;s33;s34;s33;s34;d44;d45;s21s27s46;s22s28s47;s36s37s42s43;s31s38;s32s39;s29s40;s30s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s36;s36;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:5.2334,12.1805,0;14.7976,1.2287,0;5.5091,11.2193,0;4.2645,12.428,0;13.8991,.7896,0;14.8724,2.2259,0;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;4.8088,10.4982,0;3.5641,11.707,0;13.0669,1.3535,0;14.0402,2.7898,0;.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;3.8327,10.7384,0;13.1333,2.3564,0;;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;-.8638,-1.5013,0;-.8705,2.5063,0;3.4089,9.059,0;11.4057,2.481,0;4.0927,2.6424,0;5.2067,.6889,0;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;3.136,10.021,0;12.3054,2.9174,0;5.5817,12.5392,0;15.2115,.9482,0;5.9941,11.0976,0;4.1287,12.9093,0;13.8639,.2909,0;15.3225,2.4435,0;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;4.9466,10.0176,0;3.0797,11.8307,0;12.6177,1.1339,0;14.0776,3.2884,0;.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;-.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;2.9279,8.9225,0;3.8899,9.1954,0;11.1875,2.9308,0;11.6239,2.0311,0;4.5616,2.4687,0;3.6238,2.8161,0;5.1174,.197,0;5.296,1.1809,0;
Duplicates	CHEMBL5189443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189443.sdf