CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112174_t0 (13324)

Formula C₂₁H₁₇Br₂NO₅

MW 523.18

InChIKey RVJVDKGVAHGYLC-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.59

logP 5.4181

PSA 99.88

MR 116.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.02314

PM7_Total_Energy_ev -4915.91041

PM7_Electronic_Energy_ev -38488.37749

PM7_Dipole_Debye 3.32873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 414.83

PM7_COSMO_Volue_cubic_ang 496.27

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.0828799212598423

OPENEYE_Name 3-[3,5-dibromo-4-[4-hydroxy-3-[(6-hydroxy-3-pyridyl)methyl]phenoxy]phenyl]propanoic acid

SMILES c1cc(ncc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCC(=O)O)Br)O

Canonical_SMILES OC(=O)CCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(nc1)O)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)/f/h26-27H

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:1,20,2,3,4,21,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,28,29,22,24,25,26,23,27/E:(8,9)(16,17)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18s20;s8d17;d18;s13;s17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s24;s25;s26;/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;1.7292,-2.5114,0;-2.1673,1.7489,0;4.9444,7.3749,0;

Duplicates CHEMBL112174_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.sdf

Formula	C₂₁H₁₇Br₂NO₅
MW	523.18
InChIKey	RVJVDKGVAHGYLC-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.59
logP	5.4181
PSA	99.88
MR	116.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.02314
PM7_Total_Energy_ev	-4915.91041
PM7_Electronic_Energy_ev	-38488.37749
PM7_Dipole_Debye	3.32873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	414.83
PM7_COSMO_Volue_cubic_ang	496.27
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.0828799212598423
OPENEYE_Name	3-[3,5-dibromo-4-[4-hydroxy-3-[(6-hydroxy-3-pyridyl)methyl]phenoxy]phenyl]propanoic acid
SMILES	c1cc(ncc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCC(=O)O)Br)O
Canonical_SMILES	OC(=O)CCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(nc1)O)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)/f/h26-27H
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:1,20,2,3,4,21,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,28,29,22,24,25,26,23,27/E:(8,9)(16,17)(22,23)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18s20;s8d17;d18;s13;s17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s24;s25;s26;/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;1.7292,-2.5114,0;-2.1673,1.7489,0;4.9444,7.3749,0;
Duplicates	CHEMBL112174_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112174_t0.sdf