CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09231_p0_t1 (8888)

Formula C₂₈H₃₂N₃O₆

MW 506.58

InChIKey QZVNQOLPLYWLHQ-YNPIEZHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.2145

PSA 114.89

MR 148.706

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.76664

PM7_Total_Energy_ev -6192.4645

PM7_Electronic_Energy_ev -62745.35483

PM7_Dipole_Debye 18.219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.954

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 464.8

PM7_COSMO_Volue_cubic_ang 624.82

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 10.954

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -7.3195

PM7_Electronigativity_ev 7.3195

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 7.370350839180079

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

SMILES c1ccc(cc1)C[NH+]2CCCC(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]1CCC[N@@H+](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/p+1/fC28H32N3O6/h30H/q+1

InChI_3D 1S/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/p+1/t23-,26-/m1/s1

AuxInfo 1/1/N:26,25,27,1,2,3,4,19,6,7,5,8,20,21,9,28,22,16,15,11,10,12,24,14,13,23,18,17,29,31,30,33,32,34,35,37,36/E:(5,6)(9,10)(34,35)/F:m/E:m/CRV:31.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;;s19;s19;;s10s13s14;s20s22;s15;s16;;s11;s15s16;s12;s21s22s28;d17;d18;d30;d30;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;s31;/rC:-2.9439,-8.3578,0;-2.0757,-7.8616,0;-3.8107,-7.859,0;2.7542,-1.9343,0;2.1088,-1.1704,0;-2.0742,-6.8564,0;-3.8092,-6.8538,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;-2.9409,-6.3474,0;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;-4.5742,-2.9968,0;-4.2299,-2.0579,0;-3.9277,-3.7665,0;-2.5991,-2.6507,0;;-3.2456,-1.881,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-2.9395,-5.3474,0;0,2.0104,0;1.0806,-3.9997,0;-2.9369,-3.5974,0;-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;-2.9447,-8.8578,0;-1.6434,-8.1128,0;-4.2437,-8.109,0;3.2465,-1.8465,0;2.2796,-.7005,0;-1.6401,-6.6083,0;-4.2426,-6.6044,0;2.7336,-3.2609,0;.2876,-2.372,0;-5.0068,-2.7462,0;-4.8957,-3.3797,0;-4.2306,-1.5579,0;-4.7222,-1.9709,0;-4.361,-4.0159,0;-3.7583,-4.237,0;-2.165,-2.8988,0;-2.2787,-2.2669,0;-.321,-.3833,0;-3.4178,-1.4115,0;-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;-2.4395,-5.3481,0;-3.4395,-5.3466,0;0,2.5104,0;-2.4442,-3.683,0;

Duplicates DB09231_p0_t1;DB09231_p7_t0;DB09231_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.sdf

Formula	C₂₈H₃₂N₃O₆
MW	506.58
InChIKey	QZVNQOLPLYWLHQ-YNPIEZHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.2145
PSA	114.89
MR	148.706
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.76664
PM7_Total_Energy_ev	-6192.4645
PM7_Electronic_Energy_ev	-62745.35483
PM7_Dipole_Debye	18.219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.954
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	464.8
PM7_COSMO_Volue_cubic_ang	624.82
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	10.954
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-7.3195
PM7_Electronigativity_ev	7.3195
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	7.370350839180079
OPENEYE_Name	~{O}5-[(1~{R},3~{R})-1-benzylpiperidin-1-ium-3-yl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C[NH+]2CCCC(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]1CCC[N@@H+](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/p+1/fC28H32N3O6/h30H/q+1
InChI_3D	1S/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/p+1/t23-,26-/m1/s1
AuxInfo	1/1/N:26,25,27,1,2,3,4,19,6,7,5,8,20,21,9,28,22,16,15,11,10,12,24,14,13,23,18,17,29,31,30,33,32,34,35,37,36/E:(5,6)(9,10)(34,35)/F:m/E:m/CRV:31.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;;s19;s19;;s10s13s14;s20s22;s15;s16;;s11;s15s16;s12;s21s22s28;d17;d18;d30;d30;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;s31;/rC:-2.9439,-8.3578,0;-2.0757,-7.8616,0;-3.8107,-7.859,0;2.7542,-1.9343,0;2.1088,-1.1704,0;-2.0742,-6.8564,0;-3.8092,-6.8538,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;-2.9409,-6.3474,0;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;-4.5742,-2.9968,0;-4.2299,-2.0579,0;-3.9277,-3.7665,0;-2.5991,-2.6507,0;;-3.2456,-1.881,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-2.9395,-5.3474,0;0,2.0104,0;1.0806,-3.9997,0;-2.9369,-3.5974,0;-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;-2.9447,-8.8578,0;-1.6434,-8.1128,0;-4.2437,-8.109,0;3.2465,-1.8465,0;2.2796,-.7005,0;-1.6401,-6.6083,0;-4.2426,-6.6044,0;2.7336,-3.2609,0;.2876,-2.372,0;-5.0068,-2.7462,0;-4.8957,-3.3797,0;-4.2306,-1.5579,0;-4.7222,-1.9709,0;-4.361,-4.0159,0;-3.7583,-4.237,0;-2.165,-2.8988,0;-2.2787,-2.2669,0;-.321,-.3833,0;-3.4178,-1.4115,0;-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;-2.4395,-5.3481,0;-3.4395,-5.3466,0;0,2.5104,0;-2.4442,-3.683,0;
Duplicates	DB09231_p0_t1;DB09231_p7_t0;DB09231_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09231_p0_t1.sdf