CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07402_p0_t0 (6841)

Formula C₁₆H₁₈N₄O₂

MW 298.34

InChIKey WOIIIUDZSOLAIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.2607

PSA 60.13

MR 85.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.76134

PM7_Total_Energy_ev -3541.53313

PM7_Electronic_Energy_ev -26896.96699

PM7_Dipole_Debye 1.63856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 318.18

PM7_COSMO_Volue_cubic_ang 353.51

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.655692729766804

OPENEYE_Name (2~{S})-2-allyl-5-(dimethylamino)-9-methyl-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione

SMILES c1cc2c(cc1C)N3C(=O)C(C(=O)N3C(=N2)N(C)C)CC=C

Canonical_SMILES C=CC[C@@H]1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C

InChI 1/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3

InChI_3D 1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1

AuxInfo 1/0/N:10,13,14,15,11,16,1,2,3,4,12,5,6,7,8,9,17,20,18,19,21,22/E:(3,4)/rA:40cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;d10;s7s8;s4;;;s11s12;s5d9;s6s7;s8s9s18;s9s14s15;d7;d8;s1;s2;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.814,2.4976,0;4.224,1.6775,0;3.4748,.0022,0;3.999,5.9584,0;3.2538,5.2916,0;3.817,2.5999,0;-.8675,1.5031,0;5.2069,.0028,0;4.3413,-1.4975,0;3.4586,4.3128,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;4.341,-.4975,0;2.1472,3.2429,0;5.2015,1.4663,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;3.8966,6.4478,0;4.474,5.8024,0;2.7787,5.4476,0;4.293,2.7529,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;5.457,-.4302,0;4.9567,.4357,0;5.6398,.2529,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;3.948,4.4152,0;2.9692,4.2104,0;

Duplicates DB07402_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.sdf

Formula	C₁₆H₁₈N₄O₂
MW	298.34
InChIKey	WOIIIUDZSOLAIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.2607
PSA	60.13
MR	85.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.76134
PM7_Total_Energy_ev	-3541.53313
PM7_Electronic_Energy_ev	-26896.96699
PM7_Dipole_Debye	1.63856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	318.18
PM7_COSMO_Volue_cubic_ang	353.51
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.655692729766804
OPENEYE_Name	(2~{S})-2-allyl-5-(dimethylamino)-9-methyl-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
SMILES	c1cc2c(cc1C)N3C(=O)C(C(=O)N3C(=N2)N(C)C)CC=C
Canonical_SMILES	C=CC[C@@H]1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C
InChI	1/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3
InChI_3D	1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1
AuxInfo	1/0/N:10,13,14,15,11,16,1,2,3,4,12,5,6,7,8,9,17,20,18,19,21,22/E:(3,4)/rA:40cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;d10;s7s8;s4;;;s11s12;s5d9;s6s7;s8s9s18;s9s14s15;d7;d8;s1;s2;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.814,2.4976,0;4.224,1.6775,0;3.4748,.0022,0;3.999,5.9584,0;3.2538,5.2916,0;3.817,2.5999,0;-.8675,1.5031,0;5.2069,.0028,0;4.3413,-1.4975,0;3.4586,4.3128,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;4.341,-.4975,0;2.1472,3.2429,0;5.2015,1.4663,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;3.8966,6.4478,0;4.474,5.8024,0;2.7787,5.4476,0;4.293,2.7529,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;5.457,-.4302,0;4.9567,.4357,0;5.6398,.2529,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;3.948,4.4152,0;2.9692,4.2104,0;
Duplicates	DB07402_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07402_p0_t0.sdf