CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02619 (2899)

Formula C₁₂H₂₅BrO

MW 265.23

InChIKey ASIDMJNTHJYVQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 4.2746

PSA 20.23

MR 68.8298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.49509

PM7_Total_Energy_ev -2330.61202

PM7_Electronic_Energy_ev -14037.74758

PM7_Dipole_Debye 1.68172

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev 0.609

PM7_COSMO_Area_square_ang 313.45

PM7_COSMO_Volue_cubic_ang 318.96

PM7_Electron_Affinity_ev -0.609

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 2.110779466530118

OPENEYE_Name 12-bromododecan-1-ol

SMILES C(CCCCCCBr)CCCCCO

Canonical_SMILES OCCCCCCCCCCCCBr

InChI 1/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

InChI_3D 1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,10,9,12,11,14,13/rA:39nCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,-.5,0;4,.5,0;-4,-.5,0;-4,.5,0;5,-.5,0;5,.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6.25,-.433,0;

Duplicates DB02619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.sdf

Formula	C₁₂H₂₅BrO
MW	265.23
InChIKey	ASIDMJNTHJYVQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	4.2746
PSA	20.23
MR	68.8298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.49509
PM7_Total_Energy_ev	-2330.61202
PM7_Electronic_Energy_ev	-14037.74758
PM7_Dipole_Debye	1.68172
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	0.609
PM7_COSMO_Area_square_ang	313.45
PM7_COSMO_Volue_cubic_ang	318.96
PM7_Electron_Affinity_ev	-0.609
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	2.110779466530118
OPENEYE_Name	12-bromododecan-1-ol
SMILES	C(CCCCCCBr)CCCCCO
Canonical_SMILES	OCCCCCCCCCCCCBr
InChI	1/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
InChI_3D	1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,10,9,12,11,14,13/rA:39nCCCCCCCCCCCCOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,-.5,0;4,.5,0;-4,-.5,0;-4,.5,0;5,-.5,0;5,.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6.25,-.433,0;
Duplicates	DB02619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02619.sdf