CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12417_p7 (10182)

Formula C₁₉H₂₆N₇O₂

MW 384.46

InChIKey LDXYBEHACFJIEL-DOGVXDMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP -0.04712

PSA 120

MR 107.763

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.17155

PM7_Total_Energy_ev -4570.75097

PM7_Electronic_Energy_ev -36903.03329

PM7_Dipole_Debye 9.83816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 416.91

PM7_COSMO_Volue_cubic_ang 472.2

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -7.755

PM7_Electronigativity_ev 7.755

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 7.82461943793911

OPENEYE_Name [2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]-[1,1-dimethyl-2-[(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethyl]ammonium

SMILES C(#N)C1CCCN1C(=O)C[NH2+]C(C)(C)CNC(=O)c2cn3c(cc(n3)C)nc2

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)C[NH2+]C(CNC(=O)c1cnc2n(c1)nc(c2)C)(C)C

InChI 1/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/fC19H26N7O2/h22-23H/q+1

InChI_3D 1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,15,16,10,11,12,2,1,6,17,5,18,3,7,13,4,9,8,19,20,22,25,26,21,24,23,28,27/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;;;d5s6;s7;;;s10;s10;s1s11;s3;;;s9;;s15s16s18;t1;d3;s4d6;s4s5s21;s9s12s13;s8s18;s17s19;d8;d9;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s25;s26;s26;/rC:-1.2042,5.8872,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-.8675,1.5033,0;-1.9746,4.5981,0;-3.6869,6.5429,0;-2.8218,7.0475,0;-3.4721,5.5663,0;-2.0729,6.3824,0;4.2858,.5023,0;-3.9645,1.1282,0;-4.3345,2.4932,0;-2.472,3.7307,0;-2.5995,1.4982,0;-3.467,1.9957,0;-.3354,5.392,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-2.4771,5.4627,0;-1.732,1.0008,0;-2.9695,2.8632,0;-.8704,2.5033,0;-.9746,4.6011,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;-3.8927,6.9986,0;-4.1615,6.3854,0;-2.4523,7.3843,0;-3.1178,7.4504,0;-3.9691,5.5115,0;-3.4706,5.0663,0;-1.7815,6.7887,0;4.2858,.0023,0;4.2858,1.0023,0;4.7858,.5023,0;-4.3982,1.377,0;-3.5307,.8795,0;-4.2132,.6945,0;-4.5832,2.0595,0;-4.0857,2.9269,0;-4.7682,2.7419,0;-2.0383,3.4819,0;-2.9058,3.9794,0;-2.3508,1.932,0;-2.8483,1.0645,0;-1.7306,.5008,0;-2.5358,2.6145,0;-3.4033,3.1119,0;

Duplicates DB12417_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.sdf

Formula	C₁₉H₂₆N₇O₂
MW	384.46
InChIKey	LDXYBEHACFJIEL-DOGVXDMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	-0.04712
PSA	120
MR	107.763
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.17155
PM7_Total_Energy_ev	-4570.75097
PM7_Electronic_Energy_ev	-36903.03329
PM7_Dipole_Debye	9.83816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	416.91
PM7_COSMO_Volue_cubic_ang	472.2
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-7.755
PM7_Electronigativity_ev	7.755
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	7.82461943793911
OPENEYE_Name	[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]-[1,1-dimethyl-2-[(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethyl]ammonium
SMILES	C(#N)C1CCCN1C(=O)C[NH2+]C(C)(C)CNC(=O)c2cn3c(cc(n3)C)nc2
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)C[NH2+]C(CNC(=O)c1cnc2n(c1)nc(c2)C)(C)C
InChI	1/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/fC19H26N7O2/h22-23H/q+1
InChI_3D	1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,15,16,10,11,12,2,1,6,17,5,18,3,7,13,4,9,8,19,20,22,25,26,21,24,23,28,27/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;;;d5s6;s7;;;s10;s10;s1s11;s3;;;s9;;s15s16s18;t1;d3;s4d6;s4s5s21;s9s12s13;s8s18;s17s19;d8;d9;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s25;s26;s26;/rC:-1.2042,5.8872,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-.8675,1.5033,0;-1.9746,4.5981,0;-3.6869,6.5429,0;-2.8218,7.0475,0;-3.4721,5.5663,0;-2.0729,6.3824,0;4.2858,.5023,0;-3.9645,1.1282,0;-4.3345,2.4932,0;-2.472,3.7307,0;-2.5995,1.4982,0;-3.467,1.9957,0;-.3354,5.392,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-2.4771,5.4627,0;-1.732,1.0008,0;-2.9695,2.8632,0;-.8704,2.5033,0;-.9746,4.6011,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;-3.8927,6.9986,0;-4.1615,6.3854,0;-2.4523,7.3843,0;-3.1178,7.4504,0;-3.9691,5.5115,0;-3.4706,5.0663,0;-1.7815,6.7887,0;4.2858,.0023,0;4.2858,1.0023,0;4.7858,.5023,0;-4.3982,1.377,0;-3.5307,.8795,0;-4.2132,.6945,0;-4.5832,2.0595,0;-4.0857,2.9269,0;-4.7682,2.7419,0;-2.0383,3.4819,0;-2.9058,3.9794,0;-2.3508,1.932,0;-2.8483,1.0645,0;-1.7306,.5008,0;-2.5358,2.6145,0;-3.4033,3.1119,0;
Duplicates	DB12417_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p7.sdf