CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06240_p0 (5746)

Formula C₃₈H₃₈N₄O₆

MW 646.74

InChIKey LGGHDPFKSSRQNS-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.74

logP 6.4585

PSA 111.25

MR 189.676

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.76471

PM7_Total_Energy_ev -7694.72363

PM7_Electronic_Energy_ev -84541.99909

PM7_Dipole_Debye 5.05704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 610.08

PM7_COSMO_Volue_cubic_ang 801.65

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 3.241430615164521

OPENEYE_Name ~{N}-[2-[[4-[2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-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)CCN5Cc6cc(c(cc6CC5)OC)OC)OC)OC

Canonical_SMILES COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(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)/f/h40-41H

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)

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:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;3.2289,-3.8811,0;4.0857,-5.3898,0;.8707,1.5185,0;4.1029,-3.3847,0;4.9598,-4.8933,0;2.6039,-.5053,0;7.58,-2.4092,0;-2.0091,-7.8438,0;-.2743,-8.8743,0;7.5972,-.4041,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;6.719,-1.9005,0;-1.1374,-7.3539,0;-.2678,-7.8655,0;3.2247,-4.8811,0;1.7414,1.0089,0;4.9728,-3.8883,0;6.7231,-.9005,0;8.4541,-1.9127,0;-2.0245,-8.8474,0;-1.1571,-9.3627,0;8.4671,-.9077,0;4.3437,-.5122,0;5.8494,-2.3944,0;-1.1292,-6.3506,0;.6101,-7.3737,0;-.2533,-5.8513,0;9.305,-3.4213,0;-3.7564,-8.8234,0;-.3142,-10.8758,0;10.1991,-.9199,0;2.3552,-5.375,0;1.4856,-5.8689,0;2.6125,1.5125,0;.6161,-6.3627,0;5.8424,-3.3944,0;5.2125,-.017,0;4.3381,-1.5121,0;4.987,-1.8883,0;9.315,-2.4214,0;-2.8974,-9.3354,0;-1.1725,-10.3625,0;9.3366,-.4138,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.7973,-3.6287,0;4.0815,-5.8897,0;.8707,2.0185,0;4.105,-2.8847,0;5.3903,-5.1476,0;2.6011,-1.0053,0;7.5757,-2.9091,0;-2.4388,-7.588,0;.1556,-9.1297,0;7.5992,.0959,0;3.9191,1.2491,0;-1.2972,-5.8797,0;-1.6222,-6.4339,0;.7761,-7.8454,0;1.1032,-7.291,0;.0708,-5.4706,0;-.5723,-5.4662,0;8.805,-3.4163,0;9.805,-3.4263,0;9.3,-3.9213,0;-3.5004,-8.3939,0;-4.0124,-9.2529,0;-4.1859,-8.5674,0;-.0576,-10.4467,0;-.5709,-11.3049,0;.1149,-11.1324,0;9.946,-1.3511,0;10.4521,-.4887,0;10.6303,-1.1729,0;2.6021,-5.8098,0;2.1082,-4.9402,0;1.2387,-5.4341,0;1.7326,-6.3036,0;6.2736,-3.6474,0;5.2153,.483,0;

Duplicates DB06240_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.sdf

Formula	C₃₈H₃₈N₄O₆
MW	646.74
InChIKey	LGGHDPFKSSRQNS-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.74
logP	6.4585
PSA	111.25
MR	189.676
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.76471
PM7_Total_Energy_ev	-7694.72363
PM7_Electronic_Energy_ev	-84541.99909
PM7_Dipole_Debye	5.05704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	610.08
PM7_COSMO_Volue_cubic_ang	801.65
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	3.241430615164521
OPENEYE_Name	~{N}-[2-[[4-[2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-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)CCN5Cc6cc(c(cc6CC5)OC)OC)OC)OC
Canonical_SMILES	COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(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)/f/h40-41H
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)
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:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0089,0;.8707,-.4993,0;3.2289,-3.8811,0;4.0857,-5.3898,0;.8707,1.5185,0;4.1029,-3.3847,0;4.9598,-4.8933,0;2.6039,-.5053,0;7.58,-2.4092,0;-2.0091,-7.8438,0;-.2743,-8.8743,0;7.5972,-.4041,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;6.719,-1.9005,0;-1.1374,-7.3539,0;-.2678,-7.8655,0;3.2247,-4.8811,0;1.7414,1.0089,0;4.9728,-3.8883,0;6.7231,-.9005,0;8.4541,-1.9127,0;-2.0245,-8.8474,0;-1.1571,-9.3627,0;8.4671,-.9077,0;4.3437,-.5122,0;5.8494,-2.3944,0;-1.1292,-6.3506,0;.6101,-7.3737,0;-.2533,-5.8513,0;9.305,-3.4213,0;-3.7564,-8.8234,0;-.3142,-10.8758,0;10.1991,-.9199,0;2.3552,-5.375,0;1.4856,-5.8689,0;2.6125,1.5125,0;.6161,-6.3627,0;5.8424,-3.3944,0;5.2125,-.017,0;4.3381,-1.5121,0;4.987,-1.8883,0;9.315,-2.4214,0;-2.8974,-9.3354,0;-1.1725,-10.3625,0;9.3366,-.4138,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.7973,-3.6287,0;4.0815,-5.8897,0;.8707,2.0185,0;4.105,-2.8847,0;5.3903,-5.1476,0;2.6011,-1.0053,0;7.5757,-2.9091,0;-2.4388,-7.588,0;.1556,-9.1297,0;7.5992,.0959,0;3.9191,1.2491,0;-1.2972,-5.8797,0;-1.6222,-6.4339,0;.7761,-7.8454,0;1.1032,-7.291,0;.0708,-5.4706,0;-.5723,-5.4662,0;8.805,-3.4163,0;9.805,-3.4263,0;9.3,-3.9213,0;-3.5004,-8.3939,0;-4.0124,-9.2529,0;-4.1859,-8.5674,0;-.0576,-10.4467,0;-.5709,-11.3049,0;.1149,-11.1324,0;9.946,-1.3511,0;10.4521,-.4887,0;10.6303,-1.1729,0;2.6021,-5.8098,0;2.1082,-4.9402,0;1.2387,-5.4341,0;1.7326,-6.3036,0;6.2736,-3.6474,0;5.2153,.483,0;
Duplicates	DB06240_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06240_p0.sdf