CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00962 (1130)

Formula C₁₇H₁₅N₅O

MW 305.34

InChIKey HUNXMJYCHXQEGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.64078

PSA 74.29

MR 87.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.32478

PM7_Total_Energy_ev -3514.58424

PM7_Electronic_Energy_ev -25973.67479

PM7_Dipole_Debye 8.2909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -1.509

PM7_COSMO_Area_square_ang 323.67

PM7_COSMO_Volue_cubic_ang 366.68

PM7_Electron_Affinity_ev 1.509

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.4065

PM7_Electronigativity_ev 5.4065

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.7498707184092366

OPENEYE_Name ~{N}-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-~{N}-ethyl-acetamide

SMILES C(#N)c1cnn2c1nccc2c3cccc(c3)N(C(=O)C)CC

Canonical_SMILES CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C

InChI 1/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

InChI_3D 1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

AuxInfo 1/0/N:16,15,17,2,3,4,11,12,5,1,6,14,8,7,9,13,10,18,20,19,22,21,23/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s6;s3d5;d4s5;d7;;s11;s8d11;;s14;;s16;t1;d6;s10d12;s10s13s19;s9s14s17;d14;s2;s3;s4;s5;s6;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.0028,-2.2695,0;-.0017,3.7592,0;.0027,2.7592,0;.8681,4.2631,0;1.7378,2.7618,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,2.2579,0;1.7423,3.7669,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.4743,3.7694,0;4.3396,4.2707,0;2.6047,6.2682,0;2.6061,5.2682,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.6076,4.2682,0;3.4758,2.7694,0;-.4354,4.0079,0;-.43,2.5085,0;.8659,4.7631,0;2.1704,2.5111,0;3.7858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5902,3.838,0;4.089,4.7033,0;4.7723,4.5213,0;2.1047,6.2674,0;3.1047,6.2689,0;2.6039,6.7682,0;2.1061,5.2674,0;3.1061,5.2689,0;

Duplicates DB00962

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.sdf

Formula	C₁₇H₁₅N₅O
MW	305.34
InChIKey	HUNXMJYCHXQEGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.64078
PSA	74.29
MR	87.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.32478
PM7_Total_Energy_ev	-3514.58424
PM7_Electronic_Energy_ev	-25973.67479
PM7_Dipole_Debye	8.2909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-1.509
PM7_COSMO_Area_square_ang	323.67
PM7_COSMO_Volue_cubic_ang	366.68
PM7_Electron_Affinity_ev	1.509
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.4065
PM7_Electronigativity_ev	5.4065
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.7498707184092366
OPENEYE_Name	~{N}-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-~{N}-ethyl-acetamide
SMILES	C(#N)c1cnn2c1nccc2c3cccc(c3)N(C(=O)C)CC
Canonical_SMILES	CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C
InChI	1/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
InChI_3D	1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
AuxInfo	1/0/N:16,15,17,2,3,4,11,12,5,1,6,14,8,7,9,13,10,18,20,19,22,21,23/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s6;s3d5;d4s5;d7;;s11;s8d11;;s14;;s16;t1;d6;s10d12;s10s13s19;s9s14s17;d14;s2;s3;s4;s5;s6;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:3.0028,-2.2695,0;-.0017,3.7592,0;.0027,2.7592,0;.8681,4.2631,0;1.7378,2.7618,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,2.2579,0;1.7423,3.7669,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;3.4743,3.7694,0;4.3396,4.2707,0;2.6047,6.2682,0;2.6061,5.2682,0;3.3117,-3.2205,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;2.6076,4.2682,0;3.4758,2.7694,0;-.4354,4.0079,0;-.43,2.5085,0;.8659,4.7631,0;2.1704,2.5111,0;3.7858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5902,3.838,0;4.089,4.7033,0;4.7723,4.5213,0;2.1047,6.2674,0;3.1047,6.2689,0;2.6039,6.7682,0;2.1061,5.2674,0;3.1061,5.2689,0;
Duplicates	DB00962
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00962.sdf