CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01476_s0_p7 (1672)

Formula C₁₇H₁₅BrFN₂O₂

MW 378.22

InChIKey XDKCGKQHVBOOHC-QSPYBNMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.3637

PSA 42.77

MR 94.9284

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.04814

PM7_Total_Energy_ev -3933.65001

PM7_Electronic_Energy_ev -30083.99003

PM7_Dipole_Debye 8.22845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.229

PM7_LUMO_Energy_ev -4.378

PM7_COSMO_Area_square_ang 307.31

PM7_COSMO_Volue_cubic_ang 366.87

PM7_Electron_Affinity_ev 4.378

PM7_Ionization_Energy_ev 12.229

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -8.3035

PM7_Electronigativity_ev 8.3035

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 8.782080276397911

OPENEYE_Name (4~{S},11~{b}~{R})-10-bromo-11~{b}-(2-fluorophenyl)-3,4,5,7-tetrahydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one

SMILES c1ccc(c(c1)C23c4cc(ccc4NC(=O)C[NH+]2CCO3)Br)F

Canonical_SMILES Brc1ccc2c(c1)[C@@]1(OCC[N@H+]1CC(=O)N2)c1ccccc1F

InChI 1/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/fC17H15BrFN2O2/h20-21H/q+1

InChI_3D 1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,15,16,7,14,12,8,9,11,10,13,17,23,22,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNN+OOFBrHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;s10s13;s14s15s17;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;1.306,4.703,0;2.3222,2.6866,0;

Duplicates DB01476_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.sdf

Formula	C₁₇H₁₅BrFN₂O₂
MW	378.22
InChIKey	XDKCGKQHVBOOHC-QSPYBNMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.3637
PSA	42.77
MR	94.9284
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.04814
PM7_Total_Energy_ev	-3933.65001
PM7_Electronic_Energy_ev	-30083.99003
PM7_Dipole_Debye	8.22845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.229
PM7_LUMO_Energy_ev	-4.378
PM7_COSMO_Area_square_ang	307.31
PM7_COSMO_Volue_cubic_ang	366.87
PM7_Electron_Affinity_ev	4.378
PM7_Ionization_Energy_ev	12.229
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-8.3035
PM7_Electronigativity_ev	8.3035
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	8.782080276397911
OPENEYE_Name	(4~{S},11~{b}~{R})-10-bromo-11~{b}-(2-fluorophenyl)-3,4,5,7-tetrahydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4NC(=O)C[NH+]2CCO3)Br)F
Canonical_SMILES	Brc1ccc2c(c1)[C@@]1(OCC[N@H+]1CC(=O)N2)c1ccccc1F
InChI	1/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/fC17H15BrFN2O2/h20-21H/q+1
InChI_3D	1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,15,16,7,14,12,8,9,11,10,13,17,23,22,18,19,20,21/F:m/rA:38cCCCCCCCCCCCCCCCCCNN+OOFBrHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;s10s13;s14s15s17;d13;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;1.306,4.703,0;2.3222,2.6866,0;
Duplicates	DB01476_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p7.sdf