CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12540_p0 (10305)

Formula C₂₈H₂₉N₅O₃

MW 483.57

InChIKey NRPQELCNMADTOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.58488

PSA 81.93

MR 144.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.07056

PM7_Total_Energy_ev -5644.80804

PM7_Electronic_Energy_ev -53882.14381

PM7_Dipole_Debye 4.14449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.052

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 483.5

PM7_COSMO_Volue_cubic_ang 586.04

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.052

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 3.179060745259444

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

SMILES C(#N)c1ccc(cc1)C(=O)N(c2ccccn2)CC(C)N3CCN(CC3)c4cccc5c4OCCO5

Canonical_SMILES N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H](N1CCN(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

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/t21-/m1/s1

AuxInfo 1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7292,3.8656,0;;.891,10.2661,0;-.8675,.4975,0;4.9986,3.8732,0;5.8616,2.3681,0;4.1266,3.3732,0;4.9896,1.8681,0;.8884,9.2604,0;1.7602,10.7716,0;.8675,.4975,0;-.8675,1.5027,0;5.8617,3.3682,0;4.1177,2.3681,0;1.7549,8.7603,0;2.6268,10.2615,0;2.6254,9.2558,0;.8675,1.5027,0;2.5995,1.4976,0;2.6179,7.2602,0;.8831,7.2653,0;2.615,6.2551,0;.8802,6.2602,0;4.3645,10.2592,0;4.3631,9.2535,0;.7409,4.0031,0;1.7379,3.0001,0;1.7409,4.0001,0;7.5967,4.3631,0;0,2.0104,0;1.752,7.7603,0;1.7461,5.7501,0;1.735,2.0001,0;2.5966,.4976,0;3.4935,10.766,0;3.4908,8.7547,0;0,-.5,0;.4579,10.516,0;-1.3001,.2469,0;5.0008,4.3732,0;6.2943,2.1175,0;3.695,3.6258,0;4.9896,1.3681,0;.455,9.0109,0;1.7615,11.2716,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7894,7.7298,0;3.1101,7.1723,0;.3904,7.1804,0;.7144,7.7359,0;3.1074,6.3414,0;2.7864,5.7854,0;.706,5.7915,0;.3882,6.3494,0;4.5368,10.7285,0;4.8567,10.1713,0;4.8557,9.3392,0;4.5326,8.7831,0;.7394,3.5031,0;.7424,4.5031,0;.2409,4.0046,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2409,3.9987,0;

Duplicates DB12540_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.sdf

Formula	C₂₈H₂₉N₅O₃
MW	483.57
InChIKey	NRPQELCNMADTOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.58488
PSA	81.93
MR	144.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.07056
PM7_Total_Energy_ev	-5644.80804
PM7_Electronic_Energy_ev	-53882.14381
PM7_Dipole_Debye	4.14449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.052
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	483.5
PM7_COSMO_Volue_cubic_ang	586.04
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.052
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	3.179060745259444
OPENEYE_Name	4-cyano-~{N}-[(2~{R})-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-~{N}-(2-pyridyl)benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)N(c2ccccn2)CC(C)N3CCN(CC3)c4cccc5c4OCCO5
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H](N1CCN(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
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/t21-/m1/s1
AuxInfo	1/0/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)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.7292,3.8656,0;;.891,10.2661,0;-.8675,.4975,0;4.9986,3.8732,0;5.8616,2.3681,0;4.1266,3.3732,0;4.9896,1.8681,0;.8884,9.2604,0;1.7602,10.7716,0;.8675,.4975,0;-.8675,1.5027,0;5.8617,3.3682,0;4.1177,2.3681,0;1.7549,8.7603,0;2.6268,10.2615,0;2.6254,9.2558,0;.8675,1.5027,0;2.5995,1.4976,0;2.6179,7.2602,0;.8831,7.2653,0;2.615,6.2551,0;.8802,6.2602,0;4.3645,10.2592,0;4.3631,9.2535,0;.7409,4.0031,0;1.7379,3.0001,0;1.7409,4.0001,0;7.5967,4.3631,0;0,2.0104,0;1.752,7.7603,0;1.7461,5.7501,0;1.735,2.0001,0;2.5966,.4976,0;3.4935,10.766,0;3.4908,8.7547,0;0,-.5,0;.4579,10.516,0;-1.3001,.2469,0;5.0008,4.3732,0;6.2943,2.1175,0;3.695,3.6258,0;4.9896,1.3681,0;.455,9.0109,0;1.7615,11.2716,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7894,7.7298,0;3.1101,7.1723,0;.3904,7.1804,0;.7144,7.7359,0;3.1074,6.3414,0;2.7864,5.7854,0;.706,5.7915,0;.3882,6.3494,0;4.5368,10.7285,0;4.8567,10.1713,0;4.8557,9.3392,0;4.5326,8.7831,0;.7394,3.5031,0;.7424,4.5031,0;.2409,4.0046,0;2.2379,2.9987,0;1.2379,3.0016,0;2.2409,3.9987,0;
Duplicates	DB12540_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12540_p0.sdf