CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00963 (1131)

Formula C₁₅H₁₂BrNO₃

MW 334.17

InChIKey ZBPLOVFIXSTCRZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.4706

PSA 80.39

MR 79.9657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.48042

PM7_Total_Energy_ev -3299.00053

PM7_Electronic_Energy_ev -21504.81039

PM7_Dipole_Debye 2.38411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 299.01

PM7_COSMO_Volue_cubic_ang 330.92

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.11018968475912

OPENEYE_Name 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

SMILES c1cc(c(c(c1)CC(=O)O)N)C(=O)c2ccc(cc2)Br

Canonical_SMILES OC(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br

InChI 1/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

AuxInfo 1/1/N:1,5,2,3,4,6,7,15,8,10,12,9,14,11,13,20,16,18,19,17/E:(4,5)(6,7)(18,19)/F:1,5,2,3,4,6,7,15,8,10,12,9,14,11,13,20,16,19,18,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;s8s9;;s10s14;s11;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;/rC:;-.8675,.4975,0;-4.114,1.6206,0;-3.2421,.1207,0;.8675,.4975,0;-4.9831,1.1155,0;-4.1111,-.3845,0;-3.248,1.1207,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.986,.1103,0;-1.735,2.0001,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-1.7379,3.0001,0;3.467,1.995,0;2.6054,3.4976,0;-5.8506,-.3922,0;0,-.5,0;-1.3001,.2469,0;-4.1148,2.1206,0;-2.808,-.1274,0;1.3001,.2469,0;-5.4161,1.3655,0;-4.1082,-.8845,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;3.0392,3.7463,0;

Duplicates DB00963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.sdf

Formula	C₁₅H₁₂BrNO₃
MW	334.17
InChIKey	ZBPLOVFIXSTCRZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.4706
PSA	80.39
MR	79.9657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.48042
PM7_Total_Energy_ev	-3299.00053
PM7_Electronic_Energy_ev	-21504.81039
PM7_Dipole_Debye	2.38411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	299.01
PM7_COSMO_Volue_cubic_ang	330.92
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.11018968475912
OPENEYE_Name	2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
SMILES	c1cc(c(c(c1)CC(=O)O)N)C(=O)c2ccc(cc2)Br
Canonical_SMILES	OC(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br
InChI	1/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
AuxInfo	1/1/N:1,5,2,3,4,6,7,15,8,10,12,9,14,11,13,20,16,18,19,17/E:(4,5)(6,7)(18,19)/F:1,5,2,3,4,6,7,15,8,10,12,9,14,11,13,20,16,19,18,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;s8s9;;s10s14;s11;d13;d14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;/rC:;-.8675,.4975,0;-4.114,1.6206,0;-3.2421,.1207,0;.8675,.4975,0;-4.9831,1.1155,0;-4.1111,-.3845,0;-3.248,1.1207,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.986,.1103,0;-1.735,2.0001,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-1.7379,3.0001,0;3.467,1.995,0;2.6054,3.4976,0;-5.8506,-.3922,0;0,-.5,0;-1.3001,.2469,0;-4.1148,2.1206,0;-2.808,-.1274,0;1.3001,.2469,0;-5.4161,1.3655,0;-4.1082,-.8845,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;3.0392,3.7463,0;
Duplicates	DB00963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00963.sdf