CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09239_p0_t1 (8898)

Formula C₃₆H₄₀N₃O₆

MW 610.73

InChIKey SVJMLYUFVDMUHP-DNFMXDLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.61

logP 7.0221

PSA 114.89

MR 182.69

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.90057

PM7_Total_Energy_ev -7282.84994

PM7_Electronic_Energy_ev -83085.04834

PM7_Dipole_Debye 14.07566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -3.132

PM7_COSMO_Area_square_ang 543.86

PM7_COSMO_Volue_cubic_ang 760.14

PM7_Electron_Affinity_ev 3.132

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -7.03

PM7_Electronigativity_ev 7.03

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 6.339263724987173

OPENEYE_Name ~{O}5-[3-(4,4-diphenylpiperidin-1-ium-1-yl)propyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCCOC(=O)C3=C(NC(=C(C3c4cccc(c4)N(=O)=O)C(=O)OC)C)C)c5ccccc5

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1)C

InChI 1/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1/fC36H40N3O6/h38H/q+1

InChI_3D 1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1/t33-/m0/s1

AuxInfo 1/1/N:31,32,33,1,2,3,4,5,6,7,34,12,8,9,10,11,13,25,26,35,27,28,36,14,21,22,17,15,16,18,19,20,29,23,24,30,37,39,38,40,41,42,43,44,45/E:(4,5)(6,7,8,9)(13,14,15,16)(18,19)(21,22)(28,29)(42,43)/F:m/E:m/CRV:39.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;d19;d20;s19;s20;;;s25;s26;s17s19s20;s15s16s25s26;s21;s22;;;s34;s34;s21s22;s18;s27s28s35;d23;d24;d38;d38;s23s33;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;/rC:10.6392,-5.6719,0;6.0961,-7.3079,0;9.7724,-6.1707,0;10.6465,-4.6719,0;5.4529,-6.5422,0;7.0818,-7.1396,0;2.7542,-1.9343,0;8.9041,-5.6643,0;9.7782,-4.1655,0;5.799,-5.5984,0;7.4279,-6.1958,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;8.9025,-4.6591,0;6.7883,-5.4205,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.4061,-3.6033,0;8.0385,-3.0155,0;6.0655,-2.6576,0;7.6979,-2.0697,0;;7.3909,-3.7775,0;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;5.1954,-1.0088,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;6.7097,-1.886,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;11.0711,-5.9238,0;5.9239,-7.7774,0;9.7709,-6.6707,0;11.0809,-4.4245,0;4.9604,-6.6285,0;7.4017,-7.5238,0;3.2465,-1.8465,0;8.4707,-5.9136,0;9.7818,-3.6655,0;5.4774,-5.2156,0;7.9208,-6.1117,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;6.4054,-4.1033,0;5.9135,-3.6889,0;8.4726,-2.7674,0;8.3578,-3.4002,0;5.6322,-2.9069,0;5.7439,-2.2747,0;7.7016,-1.5698,0;8.1908,-1.9856,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.0795,-.9402,0;4.5808,-.0749,0;5.4461,-.5761,0;4.9448,-1.4414,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;6.8833,-1.4171,0;

Duplicates DB09239_p0_t1;DB09239_p7_t0;DB09239_p7_t1;DB14068_p0_t1;DB14068_p7_t0;DB14068_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.sdf

Formula	C₃₆H₄₀N₃O₆
MW	610.73
InChIKey	SVJMLYUFVDMUHP-DNFMXDLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.61
logP	7.0221
PSA	114.89
MR	182.69
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.90057
PM7_Total_Energy_ev	-7282.84994
PM7_Electronic_Energy_ev	-83085.04834
PM7_Dipole_Debye	14.07566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-3.132
PM7_COSMO_Area_square_ang	543.86
PM7_COSMO_Volue_cubic_ang	760.14
PM7_Electron_Affinity_ev	3.132
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-7.03
PM7_Electronigativity_ev	7.03
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	6.339263724987173
OPENEYE_Name	~{O}5-[3-(4,4-diphenylpiperidin-1-ium-1-yl)propyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCCOC(=O)C3=C(NC(=C(C3c4cccc(c4)N(=O)=O)C(=O)OC)C)C)c5ccccc5
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1)C
InChI	1/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1/fC36H40N3O6/h38H/q+1
InChI_3D	1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1/t33-/m0/s1
AuxInfo	1/1/N:31,32,33,1,2,3,4,5,6,7,34,12,8,9,10,11,13,25,26,35,27,28,36,14,21,22,17,15,16,18,19,20,29,23,24,30,37,39,38,40,41,42,43,44,45/E:(4,5)(6,7,8,9)(13,14,15,16)(18,19)(21,22)(28,29)(42,43)/F:m/E:m/CRV:39.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;d19;d20;s19;s20;;;s25;s26;s17s19s20;s15s16s25s26;s21;s22;;;s34;s34;s21s22;s18;s27s28s35;d23;d24;d38;d38;s23s33;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s39;/rC:10.6392,-5.6719,0;6.0961,-7.3079,0;9.7724,-6.1707,0;10.6465,-4.6719,0;5.4529,-6.5422,0;7.0818,-7.1396,0;2.7542,-1.9343,0;8.9041,-5.6643,0;9.7782,-4.1655,0;5.799,-5.5984,0;7.4279,-6.1958,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;8.9025,-4.6591,0;6.7883,-5.4205,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.4061,-3.6033,0;8.0385,-3.0155,0;6.0655,-2.6576,0;7.6979,-2.0697,0;;7.3909,-3.7775,0;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;5.1954,-1.0088,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;6.7097,-1.886,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;11.0711,-5.9238,0;5.9239,-7.7774,0;9.7709,-6.6707,0;11.0809,-4.4245,0;4.9604,-6.6285,0;7.4017,-7.5238,0;3.2465,-1.8465,0;8.4707,-5.9136,0;9.7818,-3.6655,0;5.4774,-5.2156,0;7.9208,-6.1117,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;6.4054,-4.1033,0;5.9135,-3.6889,0;8.4726,-2.7674,0;8.3578,-3.4002,0;5.6322,-2.9069,0;5.7439,-2.2747,0;7.7016,-1.5698,0;8.1908,-1.9856,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.0795,-.9402,0;4.5808,-.0749,0;5.4461,-.5761,0;4.9448,-1.4414,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;6.8833,-1.4171,0;
Duplicates	DB09239_p0_t1;DB09239_p7_t0;DB09239_p7_t1;DB14068_p0_t1;DB14068_p7_t0;DB14068_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t1.sdf