CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100755 (797)

Formula C₁₈H₁₈BrNO₂

MW 360.25

InChIKey SXHXNOCFMYAFMH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.9208

PSA 50.19

MR 92.3218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.01942

PM7_Total_Energy_ev -3452.99302

PM7_Electronic_Energy_ev -24923.15132

PM7_Dipole_Debye 3.74821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 342.44

PM7_COSMO_Volue_cubic_ang 395.96

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.705198650168729

OPENEYE_Name (~{Z})-7-(4-bromophenyl)-7-(3-pyridyl)hept-6-enoic acid

SMILES c1cc(cnc1)C(=CCCCCC(=O)O)c2ccc(cc2)Br

Canonical_SMILES OC(=O)CCCC/C=C(/c1ccc(cc1)Br)c1cccnc1

InChI 1/C18H18BrNO2/c19-16-10-8-14(9-11-16)17(15-5-4-12-20-13-15)6-2-1-3-7-18(21)22/h4-6,8-13H,1-3,7H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H18BrNO2/c19-16-10-8-14(9-11-16)17(15-5-4-12-20-13-15)6-2-1-3-7-18(21)22/h4-6,8-13H,1-3,7H2,(H,21,22)/b17-6-

AuxInfo 1/1/N:17,15,18,1,2,12,16,3,4,5,6,7,8,9,10,11,13,14,22,19,20,21/E:(8,9)(10,11)(21,22)/F:17,15,18,1,2,12,16,3,4,5,6,7,8,9,10,11,13,14,22,19,21,20/E:(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;s12;s14;s15;s16s17;d7s8;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;;3.2471,-1.8785,0;1.5121,-1.8759,0;3.2456,-2.8837,0;1.5106,-2.8811,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;3.2558,5.119,0;3.25,1.119,0;3.2543,4.119,0;3.2514,2.119,0;3.2529,3.119,0;0,2.0104,0;4.1225,5.6178,0;2.3905,5.6203,0;2.376,-4.3901,0;-1.3001,.2469,0;0,-.5,0;3.6801,-1.6285,0;1.0798,-1.6247,0;3.679,-3.133,0;1.0765,-3.1292,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;2.3912,6.1203,0;

Duplicates CHEMBL100755

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.sdf

Formula	C₁₈H₁₈BrNO₂
MW	360.25
InChIKey	SXHXNOCFMYAFMH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.9208
PSA	50.19
MR	92.3218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.01942
PM7_Total_Energy_ev	-3452.99302
PM7_Electronic_Energy_ev	-24923.15132
PM7_Dipole_Debye	3.74821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	342.44
PM7_COSMO_Volue_cubic_ang	395.96
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.705198650168729
OPENEYE_Name	(~{Z})-7-(4-bromophenyl)-7-(3-pyridyl)hept-6-enoic acid
SMILES	c1cc(cnc1)C(=CCCCCC(=O)O)c2ccc(cc2)Br
Canonical_SMILES	OC(=O)CCCC/C=C(/c1ccc(cc1)Br)c1cccnc1
InChI	1/C18H18BrNO2/c19-16-10-8-14(9-11-16)17(15-5-4-12-20-13-15)6-2-1-3-7-18(21)22/h4-6,8-13H,1-3,7H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H18BrNO2/c19-16-10-8-14(9-11-16)17(15-5-4-12-20-13-15)6-2-1-3-7-18(21)22/h4-6,8-13H,1-3,7H2,(H,21,22)/b17-6-
AuxInfo	1/1/N:17,15,18,1,2,12,16,3,4,5,6,7,8,9,10,11,13,14,22,19,20,21/E:(8,9)(10,11)(21,22)/F:17,15,18,1,2,12,16,3,4,5,6,7,8,9,10,11,13,14,22,19,21,20/E:(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;s12;s14;s15;s16s17;d7s8;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;;3.2471,-1.8785,0;1.5121,-1.8759,0;3.2456,-2.8837,0;1.5106,-2.8811,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;3.2558,5.119,0;3.25,1.119,0;3.2543,4.119,0;3.2514,2.119,0;3.2529,3.119,0;0,2.0104,0;4.1225,5.6178,0;2.3905,5.6203,0;2.376,-4.3901,0;-1.3001,.2469,0;0,-.5,0;3.6801,-1.6285,0;1.0798,-1.6247,0;3.679,-3.133,0;1.0765,-3.1292,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;2.3912,6.1203,0;
Duplicates	CHEMBL100755
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100755.sdf