CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12243_t1 (9995)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey KZQYIMCESJLPQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.474

PSA 37.79

MR 51.3557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.08553

PM7_Total_Energy_ev -2029.34455

PM7_Electronic_Energy_ev -11271.29406

PM7_Dipole_Debye 5.66985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 206.8

PM7_COSMO_Volue_cubic_ang 210.09

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.3861559633027523

OPENEYE_Name 5-methyl-2-phenyl-1~{H}-pyrazol-3-one

SMILES c1ccc(cc1)n2c(=O)cc([nH]2)C

Canonical_SMILES Cc1[nH]n(c(=O)c1)c1ccccc1

InChI 1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3

InChI_3D 1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,9,7,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s7;s7;s6s8s11;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;/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;1.3133,.9518,0;.5008,1.5426,0;-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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;

Duplicates DB12243_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	KZQYIMCESJLPQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.474
PSA	37.79
MR	51.3557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.08553
PM7_Total_Energy_ev	-2029.34455
PM7_Electronic_Energy_ev	-11271.29406
PM7_Dipole_Debye	5.66985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	206.8
PM7_COSMO_Volue_cubic_ang	210.09
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.3861559633027523
OPENEYE_Name	5-methyl-2-phenyl-1~{H}-pyrazol-3-one
SMILES	c1ccc(cc1)n2c(=O)cc([nH]2)C
Canonical_SMILES	Cc1[nH]n(c(=O)c1)c1ccccc1
InChI	1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
InChI_3D	1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,9,7,6,8,11,12,13/E:(3,4)(5,6)/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s7;s7;s6s8s11;d8;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;/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;1.3133,.9518,0;.5008,1.5426,0;-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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.789,1.1056,0;
Duplicates	DB12243_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12243_t1.sdf