CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12540_p7 (10306)

Formula C₂₈H₃₀N₅O₃

MW 484.58

InChIKey NRPQELCNMADTOZ-IPCISETRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.79908

PSA 83.13

MR 145.295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.54501

PM7_Total_Energy_ev -5652.51039

PM7_Electronic_Energy_ev -55555.50118

PM7_Dipole_Debye 8.84191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 476.94

PM7_COSMO_Volue_cubic_ang 591.31

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -7.3335

PM7_Electronigativity_ev 7.3335

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 7.185066432865732

OPENEYE_Name 4-cyano-~{N}-[(2~{R})-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]propyl]-~{N}-(2-pyridyl)benzamide

SMILES C(#N)c1ccc(cc1)C(=O)N(c2ccccn2)CC(C)[NH+]3CCN(CC3)c4cccc5c4OCCO5

Canonical_SMILES N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H]([NH+]1CCN(CC1)c1cccc2c1OCCO2)C

InChI 1/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/p+1/fC28H30N5O3/h31H/q+1

InChI_3D 1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:26,2,4,3,9,10,11,5,6,7,8,12,22,23,20,21,24,25,1,27,28,13,14,15,16,18,17,19,29,30,32,31,33,34,35,36/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;s3;s2;s4;s1s5d6;s7d8;s9;d10;d15s16;d11;s14;;;s20;s21;;s24;;;s26s27;t1;d12s18;s15s20s21;s22s23s28;s18s19s27;d19;s16s24;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:-2.3776,5.3925,0;;8.8853,3.2135,0;-.8675,.4975,0;-1.5189,3.8899,0;-.647,5.3899,0;-.6499,3.3848,0;.222,4.8847,0;7.9385,2.8745,0;9.0708,4.2018,0;.8675,.4975,0;-.8675,1.5027,0;-1.5131,4.8899,0;.225,3.8796,0;7.1772,3.5237,0;8.3001,4.8477,0;7.3528,4.5099,0;.8675,1.5027,0;1.7379,3.0001,0;6.0601,2.2019,0;5.4748,3.8349,0;5.114,1.8627,0;4.5286,3.4958,0;7.7163,6.4844,0;6.7691,6.1466,0;2.9615,.1305,0;2.5995,1.4976,0;3.4641,.995,0;-3.2422,5.895,0;0,2.0104,0;6.2359,3.1863,0;4.3436,2.508,0;1.735,2.0001,0;2.6054,3.4976,0;8.4854,5.8333,0;6.5909,5.1576,0;0,-.5,0;9.2657,2.889,0;-1.3001,.2469,0;-1.9531,3.6418,0;-.6463,5.8899,0;-.6529,2.8848,0;.655,5.1347,0;7.8484,2.3827,0;9.5415,4.3704,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5601,2.2004,0;6.145,1.7091,0;5.2273,4.2694,0;5.8599,4.1537,0;5.3627,1.429,0;4.7306,1.5417,0;4.0286,3.5001,0;4.4451,3.9888,0;8.101,6.8038,0;7.4689,6.9189,0;6.685,6.6395,0;6.2691,6.1489,0;2.5293,.3818,0;3.3938,-.1208,0;2.7103,-.3018,0;2.3483,1.0653,0;2.8508,1.9299,0;3.8964,.7438,0;3.8749,2.6822,0;

Duplicates DB12540_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.sdf

Formula	C₂₈H₃₀N₅O₃
MW	484.58
InChIKey	NRPQELCNMADTOZ-IPCISETRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.79908
PSA	83.13
MR	145.295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.54501
PM7_Total_Energy_ev	-5652.51039
PM7_Electronic_Energy_ev	-55555.50118
PM7_Dipole_Debye	8.84191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	476.94
PM7_COSMO_Volue_cubic_ang	591.31
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-7.3335
PM7_Electronigativity_ev	7.3335
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	7.185066432865732
OPENEYE_Name	4-cyano-~{N}-[(2~{R})-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]propyl]-~{N}-(2-pyridyl)benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)N(c2ccccn2)CC(C)[NH+]3CCN(CC3)c4cccc5c4OCCO5
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H]([NH+]1CCN(CC1)c1cccc2c1OCCO2)C
InChI	1/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/p+1/fC28H30N5O3/h31H/q+1
InChI_3D	1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:26,2,4,3,9,10,11,5,6,7,8,12,22,23,20,21,24,25,1,27,28,13,14,15,16,18,17,19,29,30,32,31,33,34,35,36/E:(8,9)(10,11)(13,14)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;s3;s2;s4;s1s5d6;s7d8;s9;d10;d15s16;d11;s14;;;s20;s21;;s24;;;s26s27;t1;d12s18;s15s20s21;s22s23s28;s18s19s27;d19;s16s24;s17s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:-2.3776,5.3925,0;;8.8853,3.2135,0;-.8675,.4975,0;-1.5189,3.8899,0;-.647,5.3899,0;-.6499,3.3848,0;.222,4.8847,0;7.9385,2.8745,0;9.0708,4.2018,0;.8675,.4975,0;-.8675,1.5027,0;-1.5131,4.8899,0;.225,3.8796,0;7.1772,3.5237,0;8.3001,4.8477,0;7.3528,4.5099,0;.8675,1.5027,0;1.7379,3.0001,0;6.0601,2.2019,0;5.4748,3.8349,0;5.114,1.8627,0;4.5286,3.4958,0;7.7163,6.4844,0;6.7691,6.1466,0;2.9615,.1305,0;2.5995,1.4976,0;3.4641,.995,0;-3.2422,5.895,0;0,2.0104,0;6.2359,3.1863,0;4.3436,2.508,0;1.735,2.0001,0;2.6054,3.4976,0;8.4854,5.8333,0;6.5909,5.1576,0;0,-.5,0;9.2657,2.889,0;-1.3001,.2469,0;-1.9531,3.6418,0;-.6463,5.8899,0;-.6529,2.8848,0;.655,5.1347,0;7.8484,2.3827,0;9.5415,4.3704,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5601,2.2004,0;6.145,1.7091,0;5.2273,4.2694,0;5.8599,4.1537,0;5.3627,1.429,0;4.7306,1.5417,0;4.0286,3.5001,0;4.4451,3.9888,0;8.101,6.8038,0;7.4689,6.9189,0;6.685,6.6395,0;6.2691,6.1489,0;2.5293,.3818,0;3.3938,-.1208,0;2.7103,-.3018,0;2.3483,1.0653,0;2.8508,1.9299,0;3.8964,.7438,0;3.8749,2.6822,0;
Duplicates	DB12540_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p7.sdf