CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13927 (11699)

Formula C₁₆H₁₁BrN₂O₂

MW 343.18

InChIKey RCQIIBJSUWYYFU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.2349

PSA 47.14

MR 83.2227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.34248

PM7_Total_Energy_ev -3296.75543

PM7_Electronic_Energy_ev -21400.1356

PM7_Dipole_Debye 4.1437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 308.97

PM7_COSMO_Volue_cubic_ang 330.91

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.8733263612217796

OPENEYE_Name 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1~{H}-pyrazole

SMILES c1cc(cc(c1)Br)c2cc([nH]n2)c3ccc4c(c3)OCO4

Canonical_SMILES Brc1cccc(c1)c1n[nH]c(c1)c1ccc2c(c1)OCO2

InChI 1/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)/f/h19H

InChI_3D 1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)

AuxInfo 1/1/N:1,2,5,3,4,7,6,8,16,10,9,13,14,15,11,12,21,17,18,19,20/F:m/rA:32nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:d1;;d3;s1;;;;s3d6;s2d7;s4;s6d11;d5s7;s8s10;d8s9;;d14;s15s17;s11s16;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;/rC:-2.9541,.8965,0;-2.0015,.592,0;2.5889,-.7072,0;3.1826,-1.5189,0;-3.1649,1.8794,0;1.1815,-1.724,0;-1.4685,2.2433,0;;1.5883,-.8097,0;-1.2577,1.2604,0;2.7658,-2.4342,0;1.764,-2.5368,0;-2.4232,2.5577,0;-.3065,.9518,0;1.0015,0,0;2.4228,-4.0272,0;.5008,1.5426,0;1.3133,.9518,0;3.1728,-3.3553,0;1.5519,-3.5214,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;2.7921,-.2504,0;3.68,-1.4679,0;-3.6412,2.0316,0;.6841,-1.7746,0;-1.0966,2.5774,0;-.2944,-.4041,0;2.7936,-4.3627,0;2.1279,-4.431,0;1.789,1.1056,0;

Duplicates DB13927

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.sdf

Formula	C₁₆H₁₁BrN₂O₂
MW	343.18
InChIKey	RCQIIBJSUWYYFU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.2349
PSA	47.14
MR	83.2227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.34248
PM7_Total_Energy_ev	-3296.75543
PM7_Electronic_Energy_ev	-21400.1356
PM7_Dipole_Debye	4.1437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	308.97
PM7_COSMO_Volue_cubic_ang	330.91
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.8733263612217796
OPENEYE_Name	5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1~{H}-pyrazole
SMILES	c1cc(cc(c1)Br)c2cc([nH]n2)c3ccc4c(c3)OCO4
Canonical_SMILES	Brc1cccc(c1)c1n[nH]c(c1)c1ccc2c(c1)OCO2
InChI	1/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)/f/h19H
InChI_3D	1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
AuxInfo	1/1/N:1,2,5,3,4,7,6,8,16,10,9,13,14,15,11,12,21,17,18,19,20/F:m/rA:32nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHH/rB:d1;;d3;s1;;;;s3d6;s2d7;s4;s6d11;d5s7;s8s10;d8s9;;d14;s15s17;s11s16;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;/rC:-2.9541,.8965,0;-2.0015,.592,0;2.5889,-.7072,0;3.1826,-1.5189,0;-3.1649,1.8794,0;1.1815,-1.724,0;-1.4685,2.2433,0;;1.5883,-.8097,0;-1.2577,1.2604,0;2.7658,-2.4342,0;1.764,-2.5368,0;-2.4232,2.5577,0;-.3065,.9518,0;1.0015,0,0;2.4228,-4.0272,0;.5008,1.5426,0;1.3133,.9518,0;3.1728,-3.3553,0;1.5519,-3.5214,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;2.7921,-.2504,0;3.68,-1.4679,0;-3.6412,2.0316,0;.6841,-1.7746,0;-1.0966,2.5774,0;-.2944,-.4041,0;2.7936,-4.3627,0;2.1279,-4.431,0;1.789,1.1056,0;
Duplicates	DB13927
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13927.sdf