CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4882_s0 (2027)

Formula C₇H₉ClO

MW 144.6

InChIKey ZEHYJZXQEQOSON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 1.69

logP 1.5132

PSA 20.23

MR 39.4468

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.36199

PM7_Total_Energy_ev -1541.61276

PM7_Electronic_Energy_ev -7134.68984

PM7_Dipole_Debye 3.04581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 179.67

PM7_COSMO_Volue_cubic_ang 180.76

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -5.125

PM7_Electronigativity_ev 5.125

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 2.547587293889428

OPENEYE_Name (~{Z},3~{R})-1-chloro-3-ethyl-pent-1-en-4-yn-3-ol

SMILES C#CC(C=CCl)(CC)O

Canonical_SMILES CC[C@](C#C)(/C=CCl)O

InChI 1/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3

InChI_3D 1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5-/t7-/m1/s1

AuxInfo 1/0/N:1,5,2,6,3,4,7,9,8/rA:18cCCCCCCCOClHHHHHHHHH/rB:t1;;w3;;s5;s2s3s6;s7;s4;s1;s3;s4;s5;s5;s5;s6;s6;s8;/rC:;1,0,0;2,1,0;1.134,1.5,0;2,-2,0;2,-1,0;2,0,0;3,0,0;1.134,2.5,0;-.5,0,0;2.433,1.25,0;.701,1.25,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,-1,0;2.5,-1,0;3.25,.433,0;

Duplicates ChEBI4882_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.sdf

Formula	C₇H₉ClO
MW	144.6
InChIKey	ZEHYJZXQEQOSON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	1.69
logP	1.5132
PSA	20.23
MR	39.4468
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.36199
PM7_Total_Energy_ev	-1541.61276
PM7_Electronic_Energy_ev	-7134.68984
PM7_Dipole_Debye	3.04581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	179.67
PM7_COSMO_Volue_cubic_ang	180.76
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-5.125
PM7_Electronigativity_ev	5.125
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	2.547587293889428
OPENEYE_Name	(~{Z},3~{R})-1-chloro-3-ethyl-pent-1-en-4-yn-3-ol
SMILES	C#CC(C=CCl)(CC)O
Canonical_SMILES	CC[C@](C#C)(/C=CCl)O
InChI	1/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
InChI_3D	1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5-/t7-/m1/s1
AuxInfo	1/0/N:1,5,2,6,3,4,7,9,8/rA:18cCCCCCCCOClHHHHHHHHH/rB:t1;;w3;;s5;s2s3s6;s7;s4;s1;s3;s4;s5;s5;s5;s6;s6;s8;/rC:;1,0,0;2,1,0;1.134,1.5,0;2,-2,0;2,-1,0;2,0,0;3,0,0;1.134,2.5,0;-.5,0,0;2.433,1.25,0;.701,1.25,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,-1,0;2.5,-1,0;3.25,.433,0;
Duplicates	ChEBI4882_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4882_s0.sdf