CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09231_p0_t0 (8887)

Formula C₂₈H₃₁N₃O₆

MW 505.57

InChIKey QZVNQOLPLYWLHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 2.75

logP 4.8917

PSA 117.53

MR 146.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.44147

PM7_Total_Energy_ev -6184.94641

PM7_Electronic_Energy_ev -62713.24508

PM7_Dipole_Debye 5.84656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 462.4

PM7_COSMO_Volue_cubic_ang 623.09

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.9339131304789734

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

SMILES c1ccc(cc1)CN2CCCC(C2)OC(=O)C3=C(NC(=C(C3c4cccc(c4)[N+](=O)[O-])C(=O)OC)C)C

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C

InChI 1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3

InChI_3D 1S/C28H32N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3,(H,34,35)/t23-,26-/m1/s1

AuxInfo 1/0/N:26,25,27,1,2,3,4,19,6,7,5,8,20,21,9,28,22,16,15,11,10,12,24,14,13,23,18,17,29,30,31,34,33,32,35,37,36/E:(5,6)(9,10)(34,35)/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;;s19;s19;;s10s13s14;s20s22;s15;s16;;s11;s15s16;s21s22s28;s12;s31;d17;d18;d31;s17s24;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:-6.8299,4.5047,0;-5.8442,4.3363,0;-7.4731,3.739,0;2.7542,-1.9343,0;2.1088,-1.1704,0;-5.4981,3.3926,0;-7.127,2.7952,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;-6.1378,2.6172,0;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;-5.7427,-.9796,0;-4.757,-1.148,0;-6.0888,-.0358,0;-4.4599,.5615,0;;-4.1138,-.3822,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-5.7935,1.6784,0;0,2.0104,0;-5.4492,.7395,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;.0959,-4.1739,0;-2.5995,.495,0;2.5995,.495,0;-7.0021,4.9742,0;-5.5243,4.7206,0;-7.9656,3.8253,0;3.2465,-1.8465,0;2.2796,-.7005,0;-5.0052,3.3084,0;-7.4486,2.4124,0;2.7336,-3.2609,0;.2876,-2.372,0;-5.7406,-1.4796,0;-6.2349,-1.0681,0;-4.3236,-1.3973,0;-4.9264,-1.6184,0;-6.5207,-.2877,0;-6.4127,.3452,0;-4.4591,1.0615,0;-3.9675,.6486,0;-.321,-.3833,0;-3.7922,-.7651,0;-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;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;-5.324,1.8505,0;-6.2629,1.5062,0;0,2.5104,0;

Duplicates DB09231_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.sdf

Formula	C₂₈H₃₁N₃O₆
MW	505.57
InChIKey	QZVNQOLPLYWLHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	2.75
logP	4.8917
PSA	117.53
MR	146.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.44147
PM7_Total_Energy_ev	-6184.94641
PM7_Electronic_Energy_ev	-62713.24508
PM7_Dipole_Debye	5.84656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	462.4
PM7_COSMO_Volue_cubic_ang	623.09
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.9339131304789734
OPENEYE_Name	~{O}5-[(1~{R},3~{R})-1-benzyl-3-piperidyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN2CCCC(C2)OC(=O)C3=C(NC(=C(C3c4cccc(c4)[N+](=O)[O-])C(=O)OC)C)C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C
InChI	1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
InChI_3D	1S/C28H32N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3,(H,34,35)/t23-,26-/m1/s1
AuxInfo	1/0/N:26,25,27,1,2,3,4,19,6,7,5,8,20,21,9,28,22,16,15,11,10,12,24,14,13,23,18,17,29,30,31,34,33,32,35,37,36/E:(5,6)(9,10)(34,35)/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;;s19;s19;;s10s13s14;s20s22;s15;s16;;s11;s15s16;s21s22s28;s12;s31;d17;d18;d31;s17s24;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;/rC:-6.8299,4.5047,0;-5.8442,4.3363,0;-7.4731,3.739,0;2.7542,-1.9343,0;2.1088,-1.1704,0;-5.4981,3.3926,0;-7.127,2.7952,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;-6.1378,2.6172,0;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;-5.7427,-.9796,0;-4.757,-1.148,0;-6.0888,-.0358,0;-4.4599,.5615,0;;-4.1138,-.3822,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-5.7935,1.6784,0;0,2.0104,0;-5.4492,.7395,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;.0959,-4.1739,0;-2.5995,.495,0;2.5995,.495,0;-7.0021,4.9742,0;-5.5243,4.7206,0;-7.9656,3.8253,0;3.2465,-1.8465,0;2.2796,-.7005,0;-5.0052,3.3084,0;-7.4486,2.4124,0;2.7336,-3.2609,0;.2876,-2.372,0;-5.7406,-1.4796,0;-6.2349,-1.0681,0;-4.3236,-1.3973,0;-4.9264,-1.6184,0;-6.5207,-.2877,0;-6.4127,.3452,0;-4.4591,1.0615,0;-3.9675,.6486,0;-.321,-.3833,0;-3.7922,-.7651,0;-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;3.2142,-.4389,0;3.7155,.4264,0;3.8975,-.2569,0;-5.324,1.8505,0;-6.2629,1.5062,0;0,2.5104,0;
Duplicates	DB09231_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t0.sdf