CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112437 (13638)

Formula C₂₁H₂₁BrO₄

MW 417.3

InChIKey GSUQEVUSISXFAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.4997

PSA 59.67

MR 108.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.68088

PM7_Total_Energy_ev -4266.05979

PM7_Electronic_Energy_ev -30600.85855

PM7_Dipole_Debye 2.59289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 409.14

PM7_COSMO_Volue_cubic_ang 444.99

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.844316807738815

OPENEYE_Name 7-(6-bromohexoxy)-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCBr)O

Canonical_SMILES BrCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O

InChI 1/C21H21BrO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12H2

InChI_3D 1S/C21H21BrO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12H2

AuxInfo 1/0/N:17,16,19,18,1,2,4,5,6,3,21,20,7,13,8,11,12,9,14,10,15,26,24,22,25,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;d15;s10s13;s11;s12s20;s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4611,-.0047,0;-4.3256,-.5073,0;-2.5966,.4979,0;-5.1901,-1.0099,0;-1.732,1.0005,0;-6.0547,-1.5125,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-6.9192,-2.015,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.7124,.4276,0;-3.2098,-.4369,0;-4.0743,-.9395,0;-4.5769,-.075,0;-2.8479,.9302,0;-2.3453,.0657,0;-4.9388,-1.4421,0;-5.4414,-.5776,0;-1.9833,1.4328,0;-1.4807,.5682,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;7.3775,-1.7692,0;

Duplicates CHEMBL112437

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.sdf

Formula	C₂₁H₂₁BrO₄
MW	417.3
InChIKey	GSUQEVUSISXFAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.4997
PSA	59.67
MR	108.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.68088
PM7_Total_Energy_ev	-4266.05979
PM7_Electronic_Energy_ev	-30600.85855
PM7_Dipole_Debye	2.59289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	409.14
PM7_COSMO_Volue_cubic_ang	444.99
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.844316807738815
OPENEYE_Name	7-(6-bromohexoxy)-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OCCCCCCBr)O
Canonical_SMILES	BrCCCCCCOc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O
InChI	1/C21H21BrO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12H2
InChI_3D	1S/C21H21BrO4/c22-11-3-1-2-4-12-25-17-9-10-18-20(13-17)26-14-19(21(18)24)15-5-7-16(23)8-6-15/h5-10,13-14,23H,1-4,11-12H2
AuxInfo	1/0/N:17,16,19,18,1,2,4,5,6,3,21,20,7,13,8,11,12,9,14,10,15,26,24,22,25,23/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s16;s17;s18;s19;d15;s10s13;s11;s12s20;s21;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.4611,-.0047,0;-4.3256,-.5073,0;-2.5966,.4979,0;-5.1901,-1.0099,0;-1.732,1.0005,0;-6.0547,-1.5125,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;-6.9192,-2.015,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.7124,.4276,0;-3.2098,-.4369,0;-4.0743,-.9395,0;-4.5769,-.075,0;-2.8479,.9302,0;-2.3453,.0657,0;-4.9388,-1.4421,0;-5.4414,-.5776,0;-1.9833,1.4328,0;-1.4807,.5682,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;7.3775,-1.7692,0;
Duplicates	CHEMBL112437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112437.sdf