CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14070_p7 (11796)

Formula C₃₈H₃₇N₆O₇

MW 689.75

InChIKey AHJUHHDDCJQACA-NKQAXYPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 94

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.23

logP 5.5483

PSA 144.27

MR 195.314

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.50161

PM7_Total_Energy_ev -8339.80909

PM7_Electronic_Energy_ev -88153.14515

PM7_Dipole_Debye 27.67673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 657.22

PM7_COSMO_Volue_cubic_ang 803.19

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 6.025

PM7_Global_Hardness_ev 3.0125

PM7_Global_Softness_ev 0.33195020746887965

PM7_Chemical_Potential_ev -6.8385

PM7_Electronigativity_ev 6.8385

PM7_Back_Donation_Energy_ev -0.753125

PM7_Electrophilicity_ev 7.761839377593361

OPENEYE_Name ~{N}-[2-[2-[4-[2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3cc(c(cc3c4nnn(n4)c5ccc(cc5)CC[NH+]6Cc7cc(c(cc7CC6)OC)OC)OC)OC

Canonical_SMILES COc1cc(c(cc1OC)NC(=O)c1cc(=O)c2c(o1)cccc2)c1nnn(n1)c1ccc(cc1)CC[N@@H+]1CCc2c(C1)cc(c(c2)OC)OC

InChI 1/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)/p+1/fC38H37N6O7/h39,43H/q+1

InChI_3D 1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)/p+1

AuxInfo 1/1/N:34,35,33,36,1,2,3,8,4,5,6,7,37,30,38,32,10,11,9,12,26,31,17,15,16,18,14,13,19,27,20,22,23,21,24,28,25,29,44,39,40,41,43,42,45,46,49,50,48,51,47/E:(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;d9;d3;d10;d11s15;s4d5;s6d7;d12s13;d8s14;s9;s10;s11d22;s12d21;s13;;s14s26;d26;s28;s15;s16;s30;;;;;s17;s37;s25;d25;d39;s18s40s41;s31s32s38;s19s29;d27;d29;s20s28;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s44;s43;/rC:2.1999,12.8205,0;2.2654,11.8169,0;3.0337,13.3737,0;4.1467,5.2857,0;5.7737,4.6831,0;4.4959,6.2284,0;6.1229,5.6257,0;3.1646,11.3663,0;8.5628,8.7246,0;.8707,-.4993,0;.8707,1.5185,0;8.4336,10.7256,0;7.667,9.169,0;3.9322,12.9346,0;1.7371,0,0;1.7414,1.0089,0;4.7874,4.5179,0;5.4858,6.4031,0;7.5981,10.1667,0;3.9991,11.9299,0;9.3983,9.2835,0;;0,1.0089,0;9.338,10.2868,0;6.8358,8.613,0;5.6684,13.0502,0;4.7643,13.4919,0;5.7353,12.0454,0;6.633,11.6049,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.3571,7.841,0;-.8638,-1.5013,0;-.8705,2.5063,0;11.0662,10.401,0;4.44,3.5802,0;4.0927,2.6424,0;5.8985,8.9615,0;6.8001,7.6132,0;5.2785,8.175,0;5.8331,7.3408,0;3.4848,1.0014,0;6.7004,10.6072,0;4.6965,14.4896,0;7.4634,12.1621,0;4.8979,11.4822,0;10.2941,8.839,0;-.8653,-.5013,0;-.8675,1.5063,0;10.1691,10.8428,0;1.7519,13.0424,0;1.8487,11.5405,0;3.0009,13.8726,0;3.654,5.201,0;6.0924,4.2978,0;4.1756,6.6123,0;6.616,5.7082,0;3.1969,10.8674,0;8.5951,8.2256,0;.8712,-.9993,0;.8707,2.0185,0;8.3992,11.2244,0;6.0835,13.3289,0;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;9.8581,7.8095,0;10.8561,7.8725,0;10.3886,7.342,0;-.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;10.8453,9.9525,0;11.2871,10.8496,0;11.5148,10.1801,0;4.9089,3.4065,0;3.9712,3.7538,0;4.5616,2.4687,0;3.6238,2.8161,0;6.2852,10.3286,0;3.9768,.9121,0;

Duplicates DB14070_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.sdf

Formula	C₃₈H₃₇N₆O₇
MW	689.75
InChIKey	AHJUHHDDCJQACA-NKQAXYPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	94
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.23
logP	5.5483
PSA	144.27
MR	195.314
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.50161
PM7_Total_Energy_ev	-8339.80909
PM7_Electronic_Energy_ev	-88153.14515
PM7_Dipole_Debye	27.67673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	657.22
PM7_COSMO_Volue_cubic_ang	803.19
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	6.025
PM7_Global_Hardness_ev	3.0125
PM7_Global_Softness_ev	0.33195020746887965
PM7_Chemical_Potential_ev	-6.8385
PM7_Electronigativity_ev	6.8385
PM7_Back_Donation_Energy_ev	-0.753125
PM7_Electrophilicity_ev	7.761839377593361
OPENEYE_Name	~{N}-[2-[2-[4-[2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3cc(c(cc3c4nnn(n4)c5ccc(cc5)CC[NH+]6Cc7cc(c(cc7CC6)OC)OC)OC)OC
Canonical_SMILES	COc1cc(c(cc1OC)NC(=O)c1cc(=O)c2c(o1)cccc2)c1nnn(n1)c1ccc(cc1)CC[N@@H+]1CCc2c(C1)cc(c(c2)OC)OC
InChI	1/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)/p+1/fC38H37N6O7/h39,43H/q+1
InChI_3D	1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)/p+1
AuxInfo	1/1/N:34,35,33,36,1,2,3,8,4,5,6,7,37,30,38,32,10,11,9,12,26,31,17,15,16,18,14,13,19,27,20,22,23,21,24,28,25,29,44,39,40,41,43,42,45,46,49,50,48,51,47/E:(9,10)(11,12)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;d9;d3;d10;d11s15;s4d5;s6d7;d12s13;d8s14;s9;s10;s11d22;s12d21;s13;;s14s26;d26;s28;s15;s16;s30;;;;;s17;s37;s25;d25;d39;s18s40s41;s31s32s38;s19s29;d27;d29;s20s28;s21s33;s22s34;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s44;s43;/rC:2.1999,12.8205,0;2.2654,11.8169,0;3.0337,13.3737,0;4.1467,5.2857,0;5.7737,4.6831,0;4.4959,6.2284,0;6.1229,5.6257,0;3.1646,11.3663,0;8.5628,8.7246,0;.8707,-.4993,0;.8707,1.5185,0;8.4336,10.7256,0;7.667,9.169,0;3.9322,12.9346,0;1.7371,0,0;1.7414,1.0089,0;4.7874,4.5179,0;5.4858,6.4031,0;7.5981,10.1667,0;3.9991,11.9299,0;9.3983,9.2835,0;;0,1.0089,0;9.338,10.2868,0;6.8358,8.613,0;5.6684,13.0502,0;4.7643,13.4919,0;5.7353,12.0454,0;6.633,11.6049,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.3571,7.841,0;-.8638,-1.5013,0;-.8705,2.5063,0;11.0662,10.401,0;4.44,3.5802,0;4.0927,2.6424,0;5.8985,8.9615,0;6.8001,7.6132,0;5.2785,8.175,0;5.8331,7.3408,0;3.4848,1.0014,0;6.7004,10.6072,0;4.6965,14.4896,0;7.4634,12.1621,0;4.8979,11.4822,0;10.2941,8.839,0;-.8653,-.5013,0;-.8675,1.5063,0;10.1691,10.8428,0;1.7519,13.0424,0;1.8487,11.5405,0;3.0009,13.8726,0;3.654,5.201,0;6.0924,4.2978,0;4.1756,6.6123,0;6.616,5.7082,0;3.1969,10.8674,0;8.5951,8.2256,0;.8712,-.9993,0;.8707,2.0185,0;8.3992,11.2244,0;6.0835,13.3289,0;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;9.8581,7.8095,0;10.8561,7.8725,0;10.3886,7.342,0;-.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;10.8453,9.9525,0;11.2871,10.8496,0;11.5148,10.1801,0;4.9089,3.4065,0;3.9712,3.7538,0;4.5616,2.4687,0;3.6238,2.8161,0;6.2852,10.3286,0;3.9768,.9121,0;
Duplicates	DB14070_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p7.sdf