CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31077 (9107)

Formula C₁₇H₁₈BrNO₄

MW 380.24

InChIKey CRZBVPSGSPBXEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1836

PSA 70

MR 91.8715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.44019

PM7_Total_Energy_ev -3920.38299

PM7_Electronic_Energy_ev -27667.96075

PM7_Dipole_Debye 4.16828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 346.44

PM7_COSMO_Volue_cubic_ang 397.68

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.689164031971581

OPENEYE_Name 2-bromo-5-hydroxy-~{N}-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-~{N}-methyl-benzamide

SMILES c1cc(ccc1CCN(C(=O)c2cc(c(cc2Br)OC)O)C)O

Canonical_SMILES COc1cc(Br)c(cc1O)C(=O)N(CCc1ccc(cc1)O)C

InChI 1/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3

InChI_3D 1S/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,16,17,5,6,8,9,7,12,10,11,13,23,18,20,21,19,22/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5;s6d10;d6s7;s7;;;s8;s16;s13s14s17;d13;s9;s10;s11s15;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4,-.994,0;-5.0051,-2.7291,0;-3.5,-1.866,0;;0,2.0104,0;-5.0001,-.994,0;-5.5051,-1.8571,0;-4,-2.738,0;-2.5,-1.866,0;-2.5,-.134,0;-7.0089,-2.7165,0;0,-1,0;-1,-1,0;-2,-1,0;-2,-2.7321,0;0,3.0104,0;-5.4975,-.1265,0;-6.5051,-1.8527,0;-3.5026,-3.6055,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7494,-.5614,0;-5.2577,-3.1606,0;-2.933,-.384,0;-2.067,.116,0;-2.75,.299,0;-6.577,-2.9684,0;-7.4408,-2.4646,0;-7.2608,-3.1484,0;0,-1.5,0;.5,-1,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;-5.9975,-.125,0;

Duplicates ChEBI31077

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.sdf

Formula	C₁₇H₁₈BrNO₄
MW	380.24
InChIKey	CRZBVPSGSPBXEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1836
PSA	70
MR	91.8715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.44019
PM7_Total_Energy_ev	-3920.38299
PM7_Electronic_Energy_ev	-27667.96075
PM7_Dipole_Debye	4.16828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	346.44
PM7_COSMO_Volue_cubic_ang	397.68
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.689164031971581
OPENEYE_Name	2-bromo-5-hydroxy-~{N}-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-~{N}-methyl-benzamide
SMILES	c1cc(ccc1CCN(C(=O)c2cc(c(cc2Br)OC)O)C)O
Canonical_SMILES	COc1cc(Br)c(cc1O)C(=O)N(CCc1ccc(cc1)O)C
InChI	1/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3
InChI_3D	1S/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,16,17,5,6,8,9,7,12,10,11,13,23,18,20,21,19,22/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5;s6d10;d6s7;s7;;;s8;s16;s13s14s17;d13;s9;s10;s11s15;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4,-.994,0;-5.0051,-2.7291,0;-3.5,-1.866,0;;0,2.0104,0;-5.0001,-.994,0;-5.5051,-1.8571,0;-4,-2.738,0;-2.5,-1.866,0;-2.5,-.134,0;-7.0089,-2.7165,0;0,-1,0;-1,-1,0;-2,-1,0;-2,-2.7321,0;0,3.0104,0;-5.4975,-.1265,0;-6.5051,-1.8527,0;-3.5026,-3.6055,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7494,-.5614,0;-5.2577,-3.1606,0;-2.933,-.384,0;-2.067,.116,0;-2.75,.299,0;-6.577,-2.9684,0;-7.4408,-2.4646,0;-7.2608,-3.1484,0;0,-1.5,0;.5,-1,0;-1,-1.5,0;-1,-.5,0;-.433,3.2604,0;-5.9975,-.125,0;
Duplicates	ChEBI31077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31077.sdf