CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01476_s0_p0 (1671)

Formula C₁₇H₁₄BrFN₂O₂

MW 377.21

InChIKey XDKCGKQHVBOOHC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.1495

PSA 41.57

MR 93.9657

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.40505

PM7_Total_Energy_ev -3927.07861

PM7_Electronic_Energy_ev -29590.96256

PM7_Dipole_Debye 1.67046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 306.8

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.700809063016285

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

SMILES c1ccc(c(c1)C23c4cc(ccc4NC(=O)CN2CCO3)Br)F

Canonical_SMILES O=C1Nc2ccc(cc2[C@]2(N(C1)CCO2)c1ccccc1F)Br

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)/f/h20H

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)/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:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/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;/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;

Duplicates DB01476_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.sdf

Formula	C₁₇H₁₄BrFN₂O₂
MW	377.21
InChIKey	XDKCGKQHVBOOHC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.1495
PSA	41.57
MR	93.9657
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.40505
PM7_Total_Energy_ev	-3927.07861
PM7_Electronic_Energy_ev	-29590.96256
PM7_Dipole_Debye	1.67046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	306.8
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.700809063016285
OPENEYE_Name	(4~{S},11~{b}~{R})-10-bromo-11~{b}-(2-fluorophenyl)-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4NC(=O)CN2CCO3)Br)F
Canonical_SMILES	O=C1Nc2ccc(cc2[C@]2(N(C1)CCO2)c1ccccc1F)Br
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)/f/h20H
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)/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:37cCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHH/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;/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;
Duplicates	DB01476_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01476_s0_p0.sdf