CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16344 (13011)

Formula C₂₀H₁₇FN₄O₃

MW 380.38

InChIKey JHCFQXNWYDLBOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.0657

PSA 77.32

MR 103.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.0826

PM7_Total_Energy_ev -4780.04403

PM7_Electronic_Energy_ev -37095.52674

PM7_Dipole_Debye 4.15561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 363.77

PM7_COSMO_Volue_cubic_ang 429.52

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.726285553047404

OPENEYE_Name 8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7~{H}-[1,3]oxazino[6,5-g][1,2,3]benzotriazine-4,9-dione

SMILES c1cc(cc(c1)F)CCn2c(=O)c3cc4c(cc3nn2)C(=O)N(CO4)C5CC5

Canonical_SMILES Fc1cccc(c1)CCn1nnc2c(c1=O)cc1c(c2)C(=O)N(CO1)C1CC1

InChI 1/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2

InChI_3D 1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2

AuxInfo 1/0/N:1,2,3,15,16,19,20,6,4,5,17,9,12,18,8,7,10,11,13,14,28,21,22,23,24,25,26,27/E:(4,5)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d8;d5s7;d3s6;s7;s8;;s15;;s15s16;s9;s19;s10;d21;s13s17s18;s14s20s22;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:-9.5532,2.4902,0;-8.6835,1.9965,0;-9.5576,3.4954,0;-2.612,-.4992,0;-2.6146,1.512,0;-7.8226,3.503,0;-1.742,-.0006,0;-3.48,1.0053,0;-7.8182,2.4978,0;-3.4787,-.0003,0;-1.7423,1.0075,0;-8.6923,4.0069,0;-.8736,-.5016,0;-4.3479,1.5131,0;1.1718,-1.8179,0;2.1568,-1.6456,0;-.0004,1.0081,0;1.5147,-.8765,0;-6.9507,2.0003,0;-6.0833,1.5028,0;-4.3479,-.4981,0;-5.2158,-.0003,0;;-5.2158,1.0053,0;-.8746,-1.5016,0;-4.3479,2.5131,0;-.8743,1.5146,0;-8.6966,5.0069,0;-9.9847,2.2377,0;-8.6814,1.4965,0;-9.9924,3.7423,0;-2.6125,-.9992,0;-2.6159,2.012,0;-7.3899,3.7536,0;1.1713,-2.3179,0;.6794,-1.7307,0;2.5903,-1.3965,0;2.327,-2.1157,0;.1711,1.4778,0;.492,.9211,0;1.8367,-.494,0;-6.702,2.434,0;-7.1995,1.5666,0;-5.8345,1.9365,0;-6.332,1.0691,0;

Duplicates DB16344

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.sdf

Formula	C₂₀H₁₇FN₄O₃
MW	380.38
InChIKey	JHCFQXNWYDLBOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.0657
PSA	77.32
MR	103.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.0826
PM7_Total_Energy_ev	-4780.04403
PM7_Electronic_Energy_ev	-37095.52674
PM7_Dipole_Debye	4.15561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	363.77
PM7_COSMO_Volue_cubic_ang	429.52
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.726285553047404
OPENEYE_Name	8-cyclopropyl-3-[2-(3-fluorophenyl)ethyl]-7~{H}-[1,3]oxazino[6,5-g][1,2,3]benzotriazine-4,9-dione
SMILES	c1cc(cc(c1)F)CCn2c(=O)c3cc4c(cc3nn2)C(=O)N(CO4)C5CC5
Canonical_SMILES	Fc1cccc(c1)CCn1nnc2c(c1=O)cc1c(c2)C(=O)N(CO1)C1CC1
InChI	1/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2
InChI_3D	1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2
AuxInfo	1/0/N:1,2,3,15,16,19,20,6,4,5,17,9,12,18,8,7,10,11,13,14,28,21,22,23,24,25,26,27/E:(4,5)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d8;d5s7;d3s6;s7;s8;;s15;;s15s16;s9;s19;s10;d21;s13s17s18;s14s20s22;d13;d14;s11s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;/rC:-9.5532,2.4902,0;-8.6835,1.9965,0;-9.5576,3.4954,0;-2.612,-.4992,0;-2.6146,1.512,0;-7.8226,3.503,0;-1.742,-.0006,0;-3.48,1.0053,0;-7.8182,2.4978,0;-3.4787,-.0003,0;-1.7423,1.0075,0;-8.6923,4.0069,0;-.8736,-.5016,0;-4.3479,1.5131,0;1.1718,-1.8179,0;2.1568,-1.6456,0;-.0004,1.0081,0;1.5147,-.8765,0;-6.9507,2.0003,0;-6.0833,1.5028,0;-4.3479,-.4981,0;-5.2158,-.0003,0;;-5.2158,1.0053,0;-.8746,-1.5016,0;-4.3479,2.5131,0;-.8743,1.5146,0;-8.6966,5.0069,0;-9.9847,2.2377,0;-8.6814,1.4965,0;-9.9924,3.7423,0;-2.6125,-.9992,0;-2.6159,2.012,0;-7.3899,3.7536,0;1.1713,-2.3179,0;.6794,-1.7307,0;2.5903,-1.3965,0;2.327,-2.1157,0;.1711,1.4778,0;.492,.9211,0;1.8367,-.494,0;-6.702,2.434,0;-7.1995,1.5666,0;-5.8345,1.9365,0;-6.332,1.0691,0;
Duplicates	DB16344
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16344.sdf