CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06240_p7 (5747)

Formula C₃₈H₃₉N₄O₆

MW 647.75

InChIKey LGGHDPFKSSRQNS-OZPBYSEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.74

logP 6.6727

PSA 112.45

MR 190.639

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.00305

PM7_Total_Energy_ev -7702.49742

PM7_Electronic_Energy_ev -85466.34811

PM7_Dipole_Debye 18.16528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -3.304

PM7_COSMO_Area_square_ang 597.53

PM7_COSMO_Volue_cubic_ang 800.27

PM7_Electron_Affinity_ev 3.304

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -6.7665

PM7_Electronigativity_ev 6.7665

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 6.611627761732852

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

SMILES c1ccc2c(c1)cc(cn2)C(=O)Nc3cc(c(cc3C(=O)Nc4ccc(cc4)CC[NH+]5Cc6cc(c(cc6CC5)OC)OC)OC)OC

Canonical_SMILES COc1cc(C(=O)Nc2ccc(cc2)CC[N@@H+]2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)NC(=O)c1cnc2c(c1)cccc2

InChI 1/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)/p+1/fC38H39N4O6/h40-42H/q+1

InChI_3D 1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)/p+1

AuxInfo 1/1/N:34,35,33,36,1,2,3,6,4,5,7,8,37,30,38,32,9,11,12,10,13,14,31,20,18,15,16,19,22,17,21,23,25,26,24,27,28,29,39,41,42,40,43,44,46,47,45,48/E:(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;;;d3s9;d9s14;d10;d11;d12s18;s4d5;d6s15;s7d8;d13s17;s10;s11;s12d25;s13d24;s16;s17;s18;s19;s30;;;;;s20;s37;d14s21;s31s32s38;s22s29;s23s28;d28;d29;s24s33;s25s34;s26s35;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s41;s42;s40;/rC:;0,1.0089,0;.8707,-.4993,0;1.707,-4.9976,0;2.5639,-6.5062,0;.8707,1.5185,0;2.5811,-4.5011,0;3.438,-6.0098,0;2.6039,-.5053,0;6.0582,-3.5256,0;-4.5243,-7.3148,0;-3.2252,-5.7709,0;6.0754,-1.5206,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;5.1971,-3.017,0;-3.5399,-7.4906,0;-2.887,-6.7214,0;1.7029,-5.9976,0;1.7414,1.0089,0;3.451,-5.0047,0;5.2013,-2.017,0;6.9322,-3.0292,0;-4.869,-6.3722,0;-4.2195,-5.6002,0;6.9453,-2.0241,0;4.3437,-.5122,0;4.3276,-3.5109,0;-3.202,-8.4353,0;-1.8963,-6.8969,0;-2.2106,-8.6187,0;7.7832,-4.5378,0;-6.4966,-6.9647,0;-3.9214,-3.894,0;7.8218,-.5303,0;.8334,-6.4915,0;-.0362,-6.9853,0;2.6125,1.5125,0;-1.5579,-7.8496,0;4.3205,-4.5109,0;4.3381,-1.5121,0;5.2125,-.017,0;3.4651,-3.0048,0;7.7932,-3.5378,0;-5.8539,-6.1986,0;-4.563,-4.6611,0;7.8148,-1.5303,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.2754,-4.7452,0;2.5597,-7.0062,0;.8707,2.0185,0;2.5832,-4.0011,0;3.8685,-6.2641,0;2.6011,-1.0053,0;6.0539,-4.0256,0;-4.8458,-7.6978,0;-2.9032,-5.3883,0;6.0774,-1.0206,0;3.9191,1.2491,0;-3.2057,-8.9353,0;-3.6949,-8.519,0;-1.8947,-6.3969,0;-1.4034,-6.8128,0;-1.7792,-8.8715,0;-2.3851,-9.0872,0;7.2832,-4.5328,0;8.2832,-4.5428,0;7.7782,-5.0378,0;-6.1135,-7.2861,0;-6.8796,-6.6434,0;-6.8179,-7.3478,0;-3.5379,-4.2148,0;-4.305,-3.5732,0;-3.6006,-3.5105,0;7.3219,-.5268,0;8.3218,-.5338,0;7.8254,-.0303,0;1.0803,-6.9262,0;.5864,-6.0567,0;.2108,-7.4201,0;-.2831,-6.5506,0;4.7518,-4.7639,0;3.9037,-1.7597,0;-1.2389,-8.2347,0;

Duplicates DB06240_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.sdf

Formula	C₃₈H₃₉N₄O₆
MW	647.75
InChIKey	LGGHDPFKSSRQNS-OZPBYSEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.74
logP	6.6727
PSA	112.45
MR	190.639
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.00305
PM7_Total_Energy_ev	-7702.49742
PM7_Electronic_Energy_ev	-85466.34811
PM7_Dipole_Debye	18.16528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-3.304
PM7_COSMO_Area_square_ang	597.53
PM7_COSMO_Volue_cubic_ang	800.27
PM7_Electron_Affinity_ev	3.304
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-6.7665
PM7_Electronigativity_ev	6.7665
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	6.611627761732852
OPENEYE_Name	~{N}-[2-[[4-[2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]carbamoyl]-4,5-dimethoxy-phenyl]quinoline-3-carboxamide
SMILES	c1ccc2c(c1)cc(cn2)C(=O)Nc3cc(c(cc3C(=O)Nc4ccc(cc4)CC[NH+]5Cc6cc(c(cc6CC5)OC)OC)OC)OC
Canonical_SMILES	COc1cc(C(=O)Nc2ccc(cc2)CC[N@@H+]2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)NC(=O)c1cnc2c(c1)cccc2
InChI	1/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)/p+1/fC38H39N4O6/h40-42H/q+1
InChI_3D	1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)/p+1
AuxInfo	1/1/N:34,35,33,36,1,2,3,6,4,5,7,8,37,30,38,32,9,11,12,10,13,14,31,20,18,15,16,19,22,17,21,23,25,26,24,27,28,29,39,41,42,40,43,44,46,47,45,48/E:(9,10)(11,12)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;;;d3s9;d9s14;d10;d11;d12s18;s4d5;d6s15;s7d8;d13s17;s10;s11;s12d25;s13d24;s16;s17;s18;s19;s30;;;;;s20;s37;d14s21;s31s32s38;s22s29;s23s28;d28;d29;s24s33;s25s34;s26s35;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s41;s42;s40;/rC:;0,1.0089,0;.8707,-.4993,0;1.707,-4.9976,0;2.5639,-6.5062,0;.8707,1.5185,0;2.5811,-4.5011,0;3.438,-6.0098,0;2.6039,-.5053,0;6.0582,-3.5256,0;-4.5243,-7.3148,0;-3.2252,-5.7709,0;6.0754,-1.5206,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;5.1971,-3.017,0;-3.5399,-7.4906,0;-2.887,-6.7214,0;1.7029,-5.9976,0;1.7414,1.0089,0;3.451,-5.0047,0;5.2013,-2.017,0;6.9322,-3.0292,0;-4.869,-6.3722,0;-4.2195,-5.6002,0;6.9453,-2.0241,0;4.3437,-.5122,0;4.3276,-3.5109,0;-3.202,-8.4353,0;-1.8963,-6.8969,0;-2.2106,-8.6187,0;7.7832,-4.5378,0;-6.4966,-6.9647,0;-3.9214,-3.894,0;7.8218,-.5303,0;.8334,-6.4915,0;-.0362,-6.9853,0;2.6125,1.5125,0;-1.5579,-7.8496,0;4.3205,-4.5109,0;4.3381,-1.5121,0;5.2125,-.017,0;3.4651,-3.0048,0;7.7932,-3.5378,0;-5.8539,-6.1986,0;-4.563,-4.6611,0;7.8148,-1.5303,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.2754,-4.7452,0;2.5597,-7.0062,0;.8707,2.0185,0;2.5832,-4.0011,0;3.8685,-6.2641,0;2.6011,-1.0053,0;6.0539,-4.0256,0;-4.8458,-7.6978,0;-2.9032,-5.3883,0;6.0774,-1.0206,0;3.9191,1.2491,0;-3.2057,-8.9353,0;-3.6949,-8.519,0;-1.8947,-6.3969,0;-1.4034,-6.8128,0;-1.7792,-8.8715,0;-2.3851,-9.0872,0;7.2832,-4.5328,0;8.2832,-4.5428,0;7.7782,-5.0378,0;-6.1135,-7.2861,0;-6.8796,-6.6434,0;-6.8179,-7.3478,0;-3.5379,-4.2148,0;-4.305,-3.5732,0;-3.6006,-3.5105,0;7.3219,-.5268,0;8.3218,-.5338,0;7.8254,-.0303,0;1.0803,-6.9262,0;.5864,-6.0567,0;.2108,-7.4201,0;-.2831,-6.5506,0;4.7518,-4.7639,0;3.9037,-1.7597,0;-1.2389,-8.2347,0;
Duplicates	DB06240_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p7.sdf