CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04881_p7 (5239)

Formula C₃₄H₃₄N₃O₅

MW 564.66

InChIKey OSFCMRGOZNQUSW-ZSTJNBERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 5.7853

PSA 94.09

MR 170.265

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.17766

PM7_Total_Energy_ev -6662.76165

PM7_Electronic_Energy_ev -63695.71746

PM7_Dipole_Debye 24.54081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -3.598

PM7_COSMO_Area_square_ang 570.48

PM7_COSMO_Volue_cubic_ang 678.45

PM7_Electron_Affinity_ev 3.598

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 6.479

PM7_Global_Hardness_ev 3.2395

PM7_Global_Softness_ev 0.3086896125945362

PM7_Chemical_Potential_ev -6.8375

PM7_Electronigativity_ev 6.8375

PM7_Back_Donation_Energy_ev -0.809875

PM7_Electrophilicity_ev 7.215836741781139

OPENEYE_Name ~{N}-[4-[2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]-5-methoxy-9-oxo-10~{H}-acridine-4-carboxamide

SMILES c1cc2c(c(c1)C(=O)Nc3ccc(cc3)CC[NH+]4Cc5cc(c(cc5CC4)OC)OC)[nH]c6c(c2=O)cccc6OC

Canonical_SMILES COc1cc2C[N@H+](CCc3ccc(cc3)NC(=O)c3cccc4c3[nH]c3c(OC)cccc3c4=O)CCc2cc1OC

InChI 1/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)/p+1/fC34H34N3O5/h35-37H/q+1

InChI_3D 1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)/p+1

AuxInfo 1/1/N:30,31,32,1,2,3,4,5,10,6,7,8,9,33,27,34,29,11,12,28,18,16,17,21,13,14,15,22,23,24,19,20,25,26,37,35,36,38,39,40,41,42/E:(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;;;s3;s4;d5;d11;d12s16;s6d7;d13s15;d14;s8d9;d10s20;s11;s12d23;s13s14;s15;s16;s17;s27;;;;s18;s33;s19s20;s28s29s34;s21s26;d25;d26;s22s30;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s37;s36;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;.8651,-5.5162,0;2.6001,-5.5168,0;.8655,-4.511,0;2.6005,-4.5116,0;5.2158,-1.0053,0;-.1995,-12.0786,0;-.8998,-10.1863,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;.4397,-11.3097,0;.0936,-10.362,0;1.7325,-6.014,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7331,-4.0036,0;4.3422,-1.5068,0;-1.1894,-11.9126,0;-1.5395,-10.9664,0;2.6012,.5067,0;.8676,-2.5033,0;1.428,-11.4828,0;.7358,-9.5874,0;2.0773,-10.7115,0;5.2067,-3.0077,0;-1.4785,-13.6203,0;-3.1621,-11.5723,0;1.7321,-7.014,0;1.7318,-8.014,0;2.6038,-1.5046,0;1.7313,-9.764,0;1.7334,-3.0036,0;2.5985,1.5067,0;.0014,-3.003,0;4.3412,-2.5068,0;-1.8269,-12.683,0;-2.5258,-10.8009,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;.4324,-5.7667,0;3.0327,-5.7675,0;.4318,-4.2621,0;3.0343,-4.263,0;5.6486,-1.2558,0;-.0255,-12.5474,0;-1.0734,-9.7173,0;1.8609,-11.733,0;1.2571,-11.9526,0;.3019,-9.339,0;.9062,-9.1173,0;2.5103,-10.4614,0;2.3984,-11.0947,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;-1.0098,-13.4461,0;-1.9472,-13.7945,0;-1.3043,-14.089,0;-2.7765,-11.8905,0;-3.5478,-11.2541,0;-3.4803,-11.958,0;2.2321,-7.0141,0;1.2321,-7.0138,0;2.2318,-8.0141,0;1.2318,-8.0138,0;2.6033,-2.0046,0;2.1665,-2.7537,0;2.2236,-9.677,0;

Duplicates DB04881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.sdf

Formula	C₃₄H₃₄N₃O₅
MW	564.66
InChIKey	OSFCMRGOZNQUSW-ZSTJNBERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	5.7853
PSA	94.09
MR	170.265
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.17766
PM7_Total_Energy_ev	-6662.76165
PM7_Electronic_Energy_ev	-63695.71746
PM7_Dipole_Debye	24.54081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-3.598
PM7_COSMO_Area_square_ang	570.48
PM7_COSMO_Volue_cubic_ang	678.45
PM7_Electron_Affinity_ev	3.598
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	6.479
PM7_Global_Hardness_ev	3.2395
PM7_Global_Softness_ev	0.3086896125945362
PM7_Chemical_Potential_ev	-6.8375
PM7_Electronigativity_ev	6.8375
PM7_Back_Donation_Energy_ev	-0.809875
PM7_Electrophilicity_ev	7.215836741781139
OPENEYE_Name	~{N}-[4-[2-[(2~{R})-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]-5-methoxy-9-oxo-10~{H}-acridine-4-carboxamide
SMILES	c1cc2c(c(c1)C(=O)Nc3ccc(cc3)CC[NH+]4Cc5cc(c(cc5CC4)OC)OC)[nH]c6c(c2=O)cccc6OC
Canonical_SMILES	COc1cc2C[N@H+](CCc3ccc(cc3)NC(=O)c3cccc4c3[nH]c3c(OC)cccc3c4=O)CCc2cc1OC
InChI	1/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)/p+1/fC34H34N3O5/h35-37H/q+1
InChI_3D	1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)/p+1
AuxInfo	1/1/N:30,31,32,1,2,3,4,5,10,6,7,8,9,33,27,34,29,11,12,28,18,16,17,21,13,14,15,22,23,24,19,20,25,26,37,35,36,38,39,40,41,42/E:(10,11)(12,13)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;s2;;;s3;s4;d5;d11;d12s16;s6d7;d13s15;d14;s8d9;d10s20;s11;s12d23;s13s14;s15;s16;s17;s27;;;;s18;s33;s19s20;s28s29s34;s21s26;d25;d26;s22s30;s23s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s37;s36;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;.8651,-5.5162,0;2.6001,-5.5168,0;.8655,-4.511,0;2.6005,-4.5116,0;5.2158,-1.0053,0;-.1995,-12.0786,0;-.8998,-10.1863,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;.4397,-11.3097,0;.0936,-10.362,0;1.7325,-6.014,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7331,-4.0036,0;4.3422,-1.5068,0;-1.1894,-11.9126,0;-1.5395,-10.9664,0;2.6012,.5067,0;.8676,-2.5033,0;1.428,-11.4828,0;.7358,-9.5874,0;2.0773,-10.7115,0;5.2067,-3.0077,0;-1.4785,-13.6203,0;-3.1621,-11.5723,0;1.7321,-7.014,0;1.7318,-8.014,0;2.6038,-1.5046,0;1.7313,-9.764,0;1.7334,-3.0036,0;2.5985,1.5067,0;.0014,-3.003,0;4.3412,-2.5068,0;-1.8269,-12.683,0;-2.5258,-10.8009,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;.4324,-5.7667,0;3.0327,-5.7675,0;.4318,-4.2621,0;3.0343,-4.263,0;5.6486,-1.2558,0;-.0255,-12.5474,0;-1.0734,-9.7173,0;1.8609,-11.733,0;1.2571,-11.9526,0;.3019,-9.339,0;.9062,-9.1173,0;2.5103,-10.4614,0;2.3984,-11.0947,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;-1.0098,-13.4461,0;-1.9472,-13.7945,0;-1.3043,-14.089,0;-2.7765,-11.8905,0;-3.5478,-11.2541,0;-3.4803,-11.958,0;2.2321,-7.0141,0;1.2321,-7.0138,0;2.2318,-8.0141,0;1.2318,-8.0138,0;2.6033,-2.0046,0;2.1665,-2.7537,0;2.2236,-9.677,0;
Duplicates	DB04881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p7.sdf