CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12417_p0 (10181)

Formula C₁₉H₂₅N₇O₂

MW 383.45

InChIKey LDXYBEHACFJIEL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.36998

PSA 115.42

MR 106.505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.85201

PM7_Total_Energy_ev -4563.66719

PM7_Electronic_Energy_ev -36940.95854

PM7_Dipole_Debye 4.42255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 412.95

PM7_COSMO_Volue_cubic_ang 477.14

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 3.5343876125059213

OPENEYE_Name ~{N}-[2-[[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-methyl-propyl]-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide

SMILES C(#N)C1CCCN1C(=O)CNC(C)(C)CNC(=O)c2cn3c(cc(n3)C)nc2

Canonical_SMILES N#C[C@@H]1CCCN1C(=O)CNC(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)/f/h22H

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)/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:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1815,-1.8854,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-.8675,1.5033,0;-2.9594,-.6009,0;-4.6604,-2.5556,0;-3.7924,-3.0551,0;-4.4513,-1.5777,0;-3.0474,-2.3857,0;4.2858,.5023,0;-2.9695,2.8632,0;-4.3345,2.4932,0;-3.462,.2637,0;-2.5995,1.4982,0;-3.467,1.9957,0;-1.3157,-1.3852,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-3.4569,-1.4684,0;-1.732,1.0008,0;-3.9645,1.1282,0;-.8704,2.5033,0;-1.9594,-.598,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;-4.8636,-3.0124,0;-5.1359,-2.4009,0;-3.4209,-3.3898,0;-4.0861,-3.4598,0;-4.9486,-1.5259,0;-4.4527,-1.0777,0;-2.7537,-2.7903,0;4.2858,.0023,0;4.2858,1.0023,0;4.7858,.5023,0;-3.4033,3.1119,0;-2.5358,2.6145,0;-2.7208,3.2969,0;-4.5832,2.0595,0;-4.0857,2.9269,0;-4.7682,2.7419,0;-3.0297,.5149,0;-3.8942,.0124,0;-2.3508,1.932,0;-2.8483,1.0645,0;-1.7306,.5008,0;-4.4645,1.1268,0;

Duplicates DB12417_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.sdf

Formula	C₁₉H₂₅N₇O₂
MW	383.45
InChIKey	LDXYBEHACFJIEL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.36998
PSA	115.42
MR	106.505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.85201
PM7_Total_Energy_ev	-4563.66719
PM7_Electronic_Energy_ev	-36940.95854
PM7_Dipole_Debye	4.42255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	412.95
PM7_COSMO_Volue_cubic_ang	477.14
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	3.5343876125059213
OPENEYE_Name	~{N}-[2-[[2-[(2~{S})-2-cyanopyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-methyl-propyl]-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	C(#N)C1CCCN1C(=O)CNC(C)(C)CNC(=O)c2cn3c(cc(n3)C)nc2
Canonical_SMILES	N#C[C@@H]1CCCN1C(=O)CNC(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)/f/h22H
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)/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:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1815,-1.8854,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;.868,1.5137,0;;0,1.0058,0;-.8675,1.5033,0;-2.9594,-.6009,0;-4.6604,-2.5556,0;-3.7924,-3.0551,0;-4.4513,-1.5777,0;-3.0474,-2.3857,0;4.2858,.5023,0;-2.9695,2.8632,0;-4.3345,2.4932,0;-3.462,.2637,0;-2.5995,1.4982,0;-3.467,1.9957,0;-1.3157,-1.3852,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;-3.4569,-1.4684,0;-1.732,1.0008,0;-3.9645,1.1282,0;-.8704,2.5033,0;-1.9594,-.598,0;2.8483,-.7881,0;.868,2.0137,0;-.4327,-.2506,0;-4.8636,-3.0124,0;-5.1359,-2.4009,0;-3.4209,-3.3898,0;-4.0861,-3.4598,0;-4.9486,-1.5259,0;-4.4527,-1.0777,0;-2.7537,-2.7903,0;4.2858,.0023,0;4.2858,1.0023,0;4.7858,.5023,0;-3.4033,3.1119,0;-2.5358,2.6145,0;-2.7208,3.2969,0;-4.5832,2.0595,0;-4.0857,2.9269,0;-4.7682,2.7419,0;-3.0297,.5149,0;-3.8942,.0124,0;-2.3508,1.932,0;-2.8483,1.0645,0;-1.7306,.5008,0;-4.4645,1.1268,0;
Duplicates	DB12417_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12417_p0.sdf