CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01424 (1601)

Formula C₁₃H₁₇N₃O

MW 231.3

InChIKey RMMXTBMQSGEXHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.5504

PSA 30.17

MR 70.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.79687

PM7_Total_Energy_ev -2678.05605

PM7_Electronic_Energy_ev -18379.29344

PM7_Dipole_Debye 4.11574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.294

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 265.01

PM7_COSMO_Volue_cubic_ang 290.06

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 7.294

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -3.6225

PM7_Electronigativity_ev 3.6225

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 1.7870769780743565

OPENEYE_Name 4-(dimethylamino)-1,5-dimethyl-2-phenyl-pyrazol-3-one

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)N(C)C

Canonical_SMILES CN(c1c(C)n(n(c1=O)c1ccccc1)C)C

InChI 1/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChI_3D 1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

AuxInfo 1/0/N:10,12,13,11,1,2,3,4,5,8,6,7,9,16,15,14,17/E:(2,3)(6,7)(8,9)/rA:34cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.6403,-1.9251,0;.0195,-2.1794,0;.2737,-1.5196,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-2.0804,-.6495,0;

Duplicates DB01424

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.sdf

Formula	C₁₃H₁₇N₃O
MW	231.3
InChIKey	RMMXTBMQSGEXHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.5504
PSA	30.17
MR	70.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.79687
PM7_Total_Energy_ev	-2678.05605
PM7_Electronic_Energy_ev	-18379.29344
PM7_Dipole_Debye	4.11574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.294
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	265.01
PM7_COSMO_Volue_cubic_ang	290.06
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	7.294
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-3.6225
PM7_Electronigativity_ev	3.6225
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	1.7870769780743565
OPENEYE_Name	4-(dimethylamino)-1,5-dimethyl-2-phenyl-pyrazol-3-one
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)N(C)C
Canonical_SMILES	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C
InChI	1/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
InChI_3D	1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
AuxInfo	1/0/N:10,12,13,11,1,2,3,4,5,8,6,7,9,16,15,14,17/E:(2,3)(6,7)(8,9)/rA:34cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s6s9;s8s11s14;s7s12s13;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-.6403,-1.9251,0;.0195,-2.1794,0;.2737,-1.5196,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-2.0804,-.6495,0;
Duplicates	DB01424
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01424.sdf