CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112174_t1 (13325)

Formula C₂₁H₁₆Br₂NO₅

MW 522.17

InChIKey RVJVDKGVAHGYLC-AYAWWOHCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.0058

PSA 99.62

MR 116.807

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.13026

PM7_Total_Energy_ev -4904.50476

PM7_Electronic_Energy_ev -37957.36865

PM7_Dipole_Debye 26.65349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.934

PM7_LUMO_Energy_ev 0.933

PM7_COSMO_Area_square_ang 416.48

PM7_COSMO_Volue_cubic_ang 492.94

PM7_Electron_Affinity_ev -0.933

PM7_Ionization_Energy_ev 4.934

PM7_Energy_Gap_ev 5.867

PM7_Global_Hardness_ev 2.9335

PM7_Global_Softness_ev 0.34088972217487645

PM7_Chemical_Potential_ev -2.0005

PM7_Electronigativity_ev 2.0005

PM7_Back_Donation_Energy_ev -0.733375

PM7_Electrophilicity_ev 0.682120376683143

OPENEYE_Name 3-[3,5-dibromo-4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridin-3-yl)methyl]phenoxy]phenyl]propanoate

SMILES c1cc(=O)[nH]cc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCC(=O)[O-])Br

Canonical_SMILES OC(=O)CCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(=O)[nH]c1)O

InChI 1/C21H17Br2NO5/c22-16-8-12(2-6-20(27)28)9-17(23)21(16)29-15-3-4-18(25)14(10-15)7-13-1-5-19(26)24-11-13/h1,3-5,8-11,25H,2,6-7H2,(H,24,26)(H,27,28)/p-1/fC21H16Br2NO5/h24H/q-1

InChI_3D 1S/C21H17Br2NO5/c22-16-8-12(2-6-20(27)28)9-17(23)21(16)29-15-3-4-18(25)14(10-15)7-13-1-5-19(26)24-11-13/h1,3-5,8-11,25H,2,6-7H2,(H,24,26)(H,27,28)

AuxInfo 1/1/N:1,20,2,3,4,21,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,28,29,22,24,25,23,26,27/E:(8,9)(16,17)(22,23)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOO-OBrBrHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18s20;s8s17;d18;s13;d17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;4.3376,-1.5024,0;3.4679,-2.0063,0;-.8675,.4975,0;3.4679,-.0011,0;4.9716,2.8737,0;6.7068,2.8813,0;.8675,1.5027,0;.8675,.4975,0;2.5981,-.505,0;5.834,3.3801,0;4.3332,-.5023,0;2.5937,-1.5101,0;5.846,1.3749,0;4.9732,1.8737,0;6.7172,1.8762,0;-.8675,1.5027,0;5.8163,6.38,0;1.7328,-.0038,0;5.8281,4.38,0;5.8222,5.38,0;0,2.0104,0;6.6793,6.8851,0;1.7284,-2.0114,0;-1.735,2.0001,0;4.9473,6.8749,0;5.8475,.3749,0;4.1087,1.3711,0;7.5854,1.3801,0;0,-.5,0;4.7714,-1.7511,0;3.4701,-2.5063,0;-1.3001,.2469,0;3.4678,.4989,0;4.5375,3.1218,0;7.1379,3.1345,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;5.3281,4.3771,0;6.3281,4.383,0;6.3222,5.383,0;5.3222,5.3771,0;0,2.5104,0;1.7292,-2.5114,0;

Duplicates CHEMBL112174_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.sdf

Formula	C₂₁H₁₆Br₂NO₅
MW	522.17
InChIKey	RVJVDKGVAHGYLC-AYAWWOHCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.0058
PSA	99.62
MR	116.807
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.13026
PM7_Total_Energy_ev	-4904.50476
PM7_Electronic_Energy_ev	-37957.36865
PM7_Dipole_Debye	26.65349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.934
PM7_LUMO_Energy_ev	0.933
PM7_COSMO_Area_square_ang	416.48
PM7_COSMO_Volue_cubic_ang	492.94
PM7_Electron_Affinity_ev	-0.933
PM7_Ionization_Energy_ev	4.934
PM7_Energy_Gap_ev	5.867
PM7_Global_Hardness_ev	2.9335
PM7_Global_Softness_ev	0.34088972217487645
PM7_Chemical_Potential_ev	-2.0005
PM7_Electronigativity_ev	2.0005
PM7_Back_Donation_Energy_ev	-0.733375
PM7_Electrophilicity_ev	0.682120376683143
OPENEYE_Name	3-[3,5-dibromo-4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridin-3-yl)methyl]phenoxy]phenyl]propanoate
SMILES	c1cc(=O)[nH]cc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCC(=O)[O-])Br
Canonical_SMILES	OC(=O)CCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(=O)[nH]c1)O
InChI	1/C21H17Br2NO5/c22-16-8-12(2-6-20(27)28)9-17(23)21(16)29-15-3-4-18(25)14(10-15)7-13-1-5-19(26)24-11-13/h1,3-5,8-11,25H,2,6-7H2,(H,24,26)(H,27,28)/p-1/fC21H16Br2NO5/h24H/q-1
InChI_3D	1S/C21H17Br2NO5/c22-16-8-12(2-6-20(27)28)9-17(23)21(16)29-15-3-4-18(25)14(10-15)7-13-1-5-19(26)24-11-13/h1,3-5,8-11,25H,2,6-7H2,(H,24,26)(H,27,28)
AuxInfo	1/1/N:1,20,2,3,4,21,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,28,29,22,24,25,23,26,27/E:(8,9)(16,17)(22,23)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOO-OBrBrHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18s20;s8s17;d18;s13;d17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;4.3376,-1.5024,0;3.4679,-2.0063,0;-.8675,.4975,0;3.4679,-.0011,0;4.9716,2.8737,0;6.7068,2.8813,0;.8675,1.5027,0;.8675,.4975,0;2.5981,-.505,0;5.834,3.3801,0;4.3332,-.5023,0;2.5937,-1.5101,0;5.846,1.3749,0;4.9732,1.8737,0;6.7172,1.8762,0;-.8675,1.5027,0;5.8163,6.38,0;1.7328,-.0038,0;5.8281,4.38,0;5.8222,5.38,0;0,2.0104,0;6.6793,6.8851,0;1.7284,-2.0114,0;-1.735,2.0001,0;4.9473,6.8749,0;5.8475,.3749,0;4.1087,1.3711,0;7.5854,1.3801,0;0,-.5,0;4.7714,-1.7511,0;3.4701,-2.5063,0;-1.3001,.2469,0;3.4678,.4989,0;4.5375,3.1218,0;7.1379,3.1345,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;5.3281,4.3771,0;6.3281,4.383,0;6.3222,5.383,0;5.3222,5.3771,0;0,2.5104,0;1.7292,-2.5114,0;
Duplicates	CHEMBL112174_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t1.sdf