CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09239_p0_t0 (8897)

Formula C₃₆H₃₉N₃O₆

MW 609.72

InChIKey SVJMLYUFVDMUHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5

logP 6.6993

PSA 117.53

MR 180.147

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.14081

PM7_Total_Energy_ev -7274.90277

PM7_Electronic_Energy_ev -84869.02723

PM7_Dipole_Debye 9.99119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 529.74

PM7_COSMO_Volue_cubic_ang 751.91

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.7880543395508184

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

SMILES c1ccc(cc1)C2(CCN(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)OCCCN1CCC(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

InChI_3D 1S/C36H40N3O6/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,(H,42,43)/t33-/m0/s1

AuxInfo 1/0/N:31,32,33,1,2,3,4,5,6,7,34,12,8,9,10,11,13,25,26,35,27,28,36,14,21,22,17,15,16,18,19,20,29,23,24,30,37,38,39,41,42,40,43,44,45/E:(4,5)(6,7,8,9)(13,14,15,16)(18,19)(21,22)(28,29)(42,43)/CRV:39.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s28s35;s18;s39;d23;d24;d39;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;/rC:11.5052,-1.8737,0;9.0848,-6.052,0;11.1636,-2.8136,0;10.8665,-1.1043,0;8.0995,-5.8807,0;9.7302,-5.2881,0;2.7542,-1.9343,0;10.1733,-2.9858,0;9.8761,-1.2764,0;7.7562,-4.936,0;9.3868,-4.3434,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;9.5245,-2.218,0;8.3981,-4.1625,0;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;6.935,-3.019,0;7.8047,-1.5177,0;6.0652,-2.5152,0;6.9349,-1.0139,0;;7.8003,-2.5178,0;-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;6.0607,-1.51,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;11.9978,-1.7881,0;9.2555,-6.5219,0;11.4846,-3.197,0;11.0393,-.6351,0;7.7785,-6.2641,0;10.2224,-5.3759,0;3.2465,-1.8465,0;10.0025,-3.4557,0;9.5568,-.8917,0;7.2636,-4.8504,0;9.7095,-3.9615,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;7.2566,-3.4019,0;6.6134,-3.4019,0;7.9768,-1.0483,0;8.2968,-1.6062,0;5.8945,-2.9851,0;5.5726,-2.4296,0;6.6156,-.6291,0;7.2576,-.632,0;-.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;

Duplicates DB09239_p0_t0;DB14068_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.sdf

Formula	C₃₆H₃₉N₃O₆
MW	609.72
InChIKey	SVJMLYUFVDMUHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5
logP	6.6993
PSA	117.53
MR	180.147
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.14081
PM7_Total_Energy_ev	-7274.90277
PM7_Electronic_Energy_ev	-84869.02723
PM7_Dipole_Debye	9.99119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	529.74
PM7_COSMO_Volue_cubic_ang	751.91
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.7880543395508184
OPENEYE_Name	~{O}5-[3-(4,4-diphenyl-1-piperidyl)propyl] ~{O}3-methyl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C2(CCN(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)OCCCN1CCC(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
InChI_3D	1S/C36H40N3O6/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,(H,42,43)/t33-/m0/s1
AuxInfo	1/0/N:31,32,33,1,2,3,4,5,6,7,34,12,8,9,10,11,13,25,26,35,27,28,36,14,21,22,17,15,16,18,19,20,29,23,24,30,37,38,39,41,42,40,43,44,45/E:(4,5)(6,7,8,9)(13,14,15,16)(18,19)(21,22)(28,29)(42,43)/CRV:39.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s28s35;s18;s39;d23;d24;d39;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;/rC:11.5052,-1.8737,0;9.0848,-6.052,0;11.1636,-2.8136,0;10.8665,-1.1043,0;8.0995,-5.8807,0;9.7302,-5.2881,0;2.7542,-1.9343,0;10.1733,-2.9858,0;9.8761,-1.2764,0;7.7562,-4.936,0;9.3868,-4.3434,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;9.5245,-2.218,0;8.3981,-4.1625,0;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;6.935,-3.019,0;7.8047,-1.5177,0;6.0652,-2.5152,0;6.9349,-1.0139,0;;7.8003,-2.5178,0;-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;6.0607,-1.51,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;11.9978,-1.7881,0;9.2555,-6.5219,0;11.4846,-3.197,0;11.0393,-.6351,0;7.7785,-6.2641,0;10.2224,-5.3759,0;3.2465,-1.8465,0;10.0025,-3.4557,0;9.5568,-.8917,0;7.2636,-4.8504,0;9.7095,-3.9615,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;7.2566,-3.4019,0;6.6134,-3.4019,0;7.9768,-1.0483,0;8.2968,-1.6062,0;5.8945,-2.9851,0;5.5726,-2.4296,0;6.6156,-.6291,0;7.2576,-.632,0;-.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;
Duplicates	DB09239_p0_t0;DB14068_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09239_p0_t0.sdf