CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04881_p0 (5238)

Formula C₃₄H₃₃N₃O₅

MW 563.65

InChIKey OSFCMRGOZNQUSW-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 5.5711

PSA 92.89

MR 169.302

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.35582

PM7_Total_Energy_ev -6655.31287

PM7_Electronic_Energy_ev -63555.56007

PM7_Dipole_Debye 4.4428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 567.61

PM7_COSMO_Volue_cubic_ang 675.22

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.076761862396204

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

SMILES c1cc2c(c(c1)C(=O)Nc3ccc(cc3)CCN4Cc5cc(c(cc5CC4)OC)OC)[nH]c6c(c2=O)cccc6OC

Canonical_SMILES COc1cc2CN(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)/f/h35-36H

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)

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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;.8681,-5.5162,0;-.8669,-5.5156,0;.8684,-4.511,0;-.8666,-4.5104,0;5.2158,-1.0053,0;-.0102,-12.0276,0;1.743,-11.0286,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;-.0053,-11.0277,0;.8691,-10.5244,0;.0004,-6.0134,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.0011,-4.003,0;4.3422,-1.5068,0;.8547,-12.5369,0;1.7313,-12.0374,0;2.6012,.5067,0;.8676,-2.5033,0;-.8735,-10.5247,0;.8754,-9.5183,0;-.8748,-9.5166,0;5.2067,-3.0077,0;-.022,-14.0307,0;2.5843,-13.5448,0;.0001,-7.0134,0;-.0002,-8.0134,0;2.6038,-1.5046,0;-.0005,-9.0134,0;.0014,-3.003,0;2.5985,1.5067,0;1.7334,-3.0036,0;4.3412,-2.5068,0;.8476,-13.5369,0;2.593,-12.5449,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;1.3006,-5.767,0;-1.2997,-5.7661,0;1.3022,-4.2624,0;-1.3003,-4.2616,0;5.6486,-1.2558,0;-.4449,-12.2747,0;2.1774,-10.7811,0;-1.3659,-10.4381,0;-1.0448,-10.9945,0;1.3674,-9.607,0;1.0471,-9.0487,0;-1.0456,-9.0466,0;-1.3672,-9.6036,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;-.2689,-13.596,0;-.4568,-14.2776,0;.2249,-14.4655,0;2.0844,-13.5405,0;3.0843,-13.5492,0;2.58,-14.0448,0;-.4999,-7.0133,0;.5001,-7.0136,0;-.5002,-8.0133,0;.4998,-8.0136,0;2.6033,-2.0046,0;-.4315,-2.7529,0;

Duplicates DB04881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.sdf

Formula	C₃₄H₃₃N₃O₅
MW	563.65
InChIKey	OSFCMRGOZNQUSW-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	5.5711
PSA	92.89
MR	169.302
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.35582
PM7_Total_Energy_ev	-6655.31287
PM7_Electronic_Energy_ev	-63555.56007
PM7_Dipole_Debye	4.4428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	567.61
PM7_COSMO_Volue_cubic_ang	675.22
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.076761862396204
OPENEYE_Name	~{N}-[4-[2-[(2~{R})-6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-5-methoxy-9-oxo-10~{H}-acridine-4-carboxamide
SMILES	c1cc2c(c(c1)C(=O)Nc3ccc(cc3)CCN4Cc5cc(c(cc5CC4)OC)OC)[nH]c6c(c2=O)cccc6OC
Canonical_SMILES	COc1cc2CN(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)/f/h35-36H
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)
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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;.8681,-5.5162,0;-.8669,-5.5156,0;.8684,-4.511,0;-.8666,-4.5104,0;5.2158,-1.0053,0;-.0102,-12.0276,0;1.743,-11.0286,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;-.0053,-11.0277,0;.8691,-10.5244,0;.0004,-6.0134,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.0011,-4.003,0;4.3422,-1.5068,0;.8547,-12.5369,0;1.7313,-12.0374,0;2.6012,.5067,0;.8676,-2.5033,0;-.8735,-10.5247,0;.8754,-9.5183,0;-.8748,-9.5166,0;5.2067,-3.0077,0;-.022,-14.0307,0;2.5843,-13.5448,0;.0001,-7.0134,0;-.0002,-8.0134,0;2.6038,-1.5046,0;-.0005,-9.0134,0;.0014,-3.003,0;2.5985,1.5067,0;1.7334,-3.0036,0;4.3412,-2.5068,0;.8476,-13.5369,0;2.593,-12.5449,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;1.3006,-5.767,0;-1.2997,-5.7661,0;1.3022,-4.2624,0;-1.3003,-4.2616,0;5.6486,-1.2558,0;-.4449,-12.2747,0;2.1774,-10.7811,0;-1.3659,-10.4381,0;-1.0448,-10.9945,0;1.3674,-9.607,0;1.0471,-9.0487,0;-1.0456,-9.0466,0;-1.3672,-9.6036,0;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;-.2689,-13.596,0;-.4568,-14.2776,0;.2249,-14.4655,0;2.0844,-13.5405,0;3.0843,-13.5492,0;2.58,-14.0448,0;-.4999,-7.0133,0;.5001,-7.0136,0;-.5002,-8.0133,0;.4998,-8.0136,0;2.6033,-2.0046,0;-.4315,-2.7529,0;
Duplicates	DB04881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04881_p0.sdf