CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14070_p0 (11795)

Formula C₃₈H₃₆N₆O₇

MW 688.74

InChIKey AHJUHHDDCJQACA-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.23

logP 5.3341

PSA 143.07

MR 194.351

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.8787

PM7_Total_Energy_ev -8332.63658

PM7_Electronic_Energy_ev -88068.39148

PM7_Dipole_Debye 4.64392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 652.77

PM7_COSMO_Volue_cubic_ang 806.89

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 3.45337603045969

OPENEYE_Name ~{N}-[2-[2-[4-[2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-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)CCN6Cc7cc(c(cc7CC6)OC)OC)OC)OC

Canonical_SMILES COc1cc(c(cc1OC)NC(=O)c1cc(=O)c2c(o1)cccc2)c1nnn(n1)c1ccc(cc1)CCN1CCc2c(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)/f/h39H

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)

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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.8764,-1.6474,0;8.4697,-.7276,0;9.8715,-1.7517,0;6.0933,3.4875,0;6.9527,1.9804,0;6.9665,3.9855,0;7.8259,2.4783,0;9.0581,.0881,0;12.6197,4.9291,0;.8707,-.4993,0;.8707,1.5185,0;13.4316,3.0957,0;12.0314,4.1204,0;10.4646,-.9465,0;1.7371,0,0;1.7414,1.0089,0;6.0908,2.4875,0;7.8372,3.4834,0;12.4323,3.2043,0;10.0587,-.025,0;13.619,4.8206,0;;0,1.0089,0;14.03,3.9033,0;10.2916,4.3094,0;12.057,-.245,0;11.4602,-1.0552,0;11.651,.6765,0;12.2428,1.4826,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;13.8009,6.543,0;-.8638,-1.5013,0;-.8705,2.5063,0;15.6148,4.6023,0;5.2222,1.9921,0;4.3535,1.4968,0;9.7973,5.1787,0;9.6219,3.5661,0;8.8169,4.9743,0;8.7059,3.9788,0;3.4848,1.0014,0;11.8406,2.3981,0;11.862,-1.9709,0;13.2368,1.3732,0;10.6481,.788,0;14.2072,5.6293,0;-.8653,-.5013,0;-.8675,1.5063,0;15.0242,3.7953,0;8.582,-2.0515,0;7.9724,-.6755,0;10.0735,-2.2091,0;5.6612,3.7392,0;6.9494,1.4804,0;6.9677,4.4855,0;8.2569,2.2248,0;8.8557,.5454,0;12.4172,5.3863,0;.8712,-.9993,0;.8707,2.0185,0;13.6321,2.6376,0;12.554,-.2999,0;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;13.344,6.3399,0;14.2578,6.7462,0;13.5978,6.9999,0;-.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;15.2113,4.8976,0;16.0183,4.307,0;15.9101,5.0058,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;11.3436,2.4529,0;

Duplicates DB14070_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.sdf

Formula	C₃₈H₃₆N₆O₇
MW	688.74
InChIKey	AHJUHHDDCJQACA-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.23
logP	5.3341
PSA	143.07
MR	194.351
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.8787
PM7_Total_Energy_ev	-8332.63658
PM7_Electronic_Energy_ev	-88068.39148
PM7_Dipole_Debye	4.64392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	652.77
PM7_COSMO_Volue_cubic_ang	806.89
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	3.45337603045969
OPENEYE_Name	~{N}-[2-[2-[4-[2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-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)CCN6Cc7cc(c(cc7CC6)OC)OC)OC)OC
Canonical_SMILES	COc1cc(c(cc1OC)NC(=O)c1cc(=O)c2c(o1)cccc2)c1nnn(n1)c1ccc(cc1)CCN1CCc2c(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)/f/h39H
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)
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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.8764,-1.6474,0;8.4697,-.7276,0;9.8715,-1.7517,0;6.0933,3.4875,0;6.9527,1.9804,0;6.9665,3.9855,0;7.8259,2.4783,0;9.0581,.0881,0;12.6197,4.9291,0;.8707,-.4993,0;.8707,1.5185,0;13.4316,3.0957,0;12.0314,4.1204,0;10.4646,-.9465,0;1.7371,0,0;1.7414,1.0089,0;6.0908,2.4875,0;7.8372,3.4834,0;12.4323,3.2043,0;10.0587,-.025,0;13.619,4.8206,0;;0,1.0089,0;14.03,3.9033,0;10.2916,4.3094,0;12.057,-.245,0;11.4602,-1.0552,0;11.651,.6765,0;12.2428,1.4826,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;13.8009,6.543,0;-.8638,-1.5013,0;-.8705,2.5063,0;15.6148,4.6023,0;5.2222,1.9921,0;4.3535,1.4968,0;9.7973,5.1787,0;9.6219,3.5661,0;8.8169,4.9743,0;8.7059,3.9788,0;3.4848,1.0014,0;11.8406,2.3981,0;11.862,-1.9709,0;13.2368,1.3732,0;10.6481,.788,0;14.2072,5.6293,0;-.8653,-.5013,0;-.8675,1.5063,0;15.0242,3.7953,0;8.582,-2.0515,0;7.9724,-.6755,0;10.0735,-2.2091,0;5.6612,3.7392,0;6.9494,1.4804,0;6.9677,4.4855,0;8.2569,2.2248,0;8.8557,.5454,0;12.4172,5.3863,0;.8712,-.9993,0;.8707,2.0185,0;13.6321,2.6376,0;12.554,-.2999,0;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;13.344,6.3399,0;14.2578,6.7462,0;13.5978,6.9999,0;-.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;15.2113,4.8976,0;16.0183,4.307,0;15.9101,5.0058,0;5.4698,1.5578,0;4.9745,2.4265,0;4.6012,1.0624,0;4.1058,1.9311,0;11.3436,2.4529,0;
Duplicates	DB14070_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14070_p0.sdf