CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188763_s0 (103056)

Formula C₁₃H₁₃Cl

MW 204.7

InChIKey SEZFYLFIEIVPDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.0096

PSA 0

MR 63.324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.33633

PM7_Total_Energy_ev -2039.39735

PM7_Electronic_Energy_ev -12272.56095

PM7_Dipole_Debye 2.53676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 237.32

PM7_COSMO_Volue_cubic_ang 255.31

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.7951944654088052

OPENEYE_Name 2-[(2~{R})-2-chloropropyl]naphthalene

SMILES c1ccc2cc(ccc2c1)CC(C)Cl

Canonical_SMILES C[C@H](Cc1ccc2c(c1)cccc2)Cl

InChI 1/C13H13Cl/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8H2,1H3

InChI_3D 1S/C13H13Cl/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,6,5,12,7,13,10,8,9,14/rA:27cCCCCCCCCCCCCCClHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;5.7055,1.1425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;

Duplicates ChEBI188763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.sdf

Formula	C₁₃H₁₃Cl
MW	204.7
InChIKey	SEZFYLFIEIVPDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.0096
PSA	0
MR	63.324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.33633
PM7_Total_Energy_ev	-2039.39735
PM7_Electronic_Energy_ev	-12272.56095
PM7_Dipole_Debye	2.53676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	237.32
PM7_COSMO_Volue_cubic_ang	255.31
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.7951944654088052
OPENEYE_Name	2-[(2~{R})-2-chloropropyl]naphthalene
SMILES	c1ccc2cc(ccc2c1)CC(C)Cl
Canonical_SMILES	C[C@H](Cc1ccc2c(c1)cccc2)Cl
InChI	1/C13H13Cl/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8H2,1H3
InChI_3D	1S/C13H13Cl/c1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11/h2-7,9-10H,8H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,6,5,12,7,13,10,8,9,14/rA:27cCCCCCCCCCCCCCClHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10;s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.0712,2.5086,0;4.3394,1.5081,0;5.2053,2.0084,0;5.7055,1.1425,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.8211,2.9415,0;6.3213,2.0757,0;6.5041,2.7587,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;
Duplicates	ChEBI188763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188763_s0.sdf