CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187760 (102163)

Formula C₁₈H₃₅BrO₂

MW 363.38

InChIKey BSDAIZFMQYOAFY-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 6.7075

PSA 37.3

MR 98.2818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.35472

PM7_Total_Energy_ev -3499.13157

PM7_Electronic_Energy_ev -23955.07696

PM7_Dipole_Debye 2.88397

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.129

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 436.26

PM7_COSMO_Volue_cubic_ang 457.53

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 10.129

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 2.1081204962294016

OPENEYE_Name 18-bromooctadecanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCBr)O

Canonical_SMILES BrCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)

AuxInfo 1/1/N:10,9,11,8,12,7,13,6,14,5,15,4,16,3,17,2,18,1,21,19,20/E:(20,21)/F:10,9,11,8,12,7,13,6,14,5,15,4,16,3,17,2,18,1,21,20,19/rA:56nCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d1;s1;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-8.5,-14.7224,0;1,0,0;-.5,.866,0;-9,-15.5885,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-.25,1.299,0;

Duplicates ChEBI187760

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.sdf

Formula	C₁₈H₃₅BrO₂
MW	363.38
InChIKey	BSDAIZFMQYOAFY-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	6.7075
PSA	37.3
MR	98.2818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.35472
PM7_Total_Energy_ev	-3499.13157
PM7_Electronic_Energy_ev	-23955.07696
PM7_Dipole_Debye	2.88397
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.129
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	436.26
PM7_COSMO_Volue_cubic_ang	457.53
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	10.129
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	2.1081204962294016
OPENEYE_Name	18-bromooctadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCBr)O
Canonical_SMILES	BrCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)
AuxInfo	1/1/N:10,9,11,8,12,7,13,6,14,5,15,4,16,3,17,2,18,1,21,19,20/E:(20,21)/F:10,9,11,8,12,7,13,6,14,5,15,4,16,3,17,2,18,1,21,20,19/rA:56nCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d1;s1;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-7.5,-12.9904,0;-8,-13.8564,0;-8.5,-14.7224,0;1,0,0;-.5,.866,0;-9,-15.5885,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-.25,1.299,0;
Duplicates	ChEBI187760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187760.sdf