CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111984_s0 (13102)

Formula C₁₆H₁₇ClO₂

MW 276.76

InChIKey MBRKXOAKUNDRJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.793

PSA 26.3

MR 76.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.36946

PM7_Total_Energy_ev -3052.54137

PM7_Electronic_Energy_ev -21427.7301

PM7_Dipole_Debye 6.00004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 286.64

PM7_COSMO_Volue_cubic_ang 329.87

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.7229442395313517

OPENEYE_Name (4~{a}~{S},7~{R},8~{a}~{R})-7-chloro-4-methyl-3-phenyl-4~{a},5,6,7,8,8~{a}-hexahydrochromen-2-one

SMILES c1ccc(cc1)C2=C(C3CCC(CC3OC2=O)Cl)C

Canonical_SMILES Cl[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)C(=C2C)c1ccccc1

InChI 1/C16H17ClO2/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3

InChI_3D 1S/C16H17ClO2/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3/t12-,13+,14-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,11,10,12,8,6,15,13,14,7,9,19,17,18/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;s10;;s8s10;s12s13;s11s12;s8;d9;s9s14;s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:6.7277,-1.8925,0;5.8617,-2.3927,0;6.7332,-.8925,0;4.9925,-1.8878,0;5.8641,-.3876,0;4.9893,-.8827,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9845,.8301,0;7.16,-2.1437,0;5.8611,-2.8927,0;7.1673,-.6443,0;4.5596,-2.1379,0;5.8669,.1124,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.5458,1.8961,0;1.19,1.8963,0;2.1694,.2482,0;1.3036,.7571,0;-.1729,1.4749,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;

Duplicates CHEMBL111984_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.sdf

Formula	C₁₆H₁₇ClO₂
MW	276.76
InChIKey	MBRKXOAKUNDRJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.793
PSA	26.3
MR	76.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.36946
PM7_Total_Energy_ev	-3052.54137
PM7_Electronic_Energy_ev	-21427.7301
PM7_Dipole_Debye	6.00004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	286.64
PM7_COSMO_Volue_cubic_ang	329.87
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.7229442395313517
OPENEYE_Name	(4~{a}~{S},7~{R},8~{a}~{R})-7-chloro-4-methyl-3-phenyl-4~{a},5,6,7,8,8~{a}-hexahydrochromen-2-one
SMILES	c1ccc(cc1)C2=C(C3CCC(CC3OC2=O)Cl)C
Canonical_SMILES	Cl[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)C(=C2C)c1ccccc1
InChI	1/C16H17ClO2/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3
InChI_3D	1S/C16H17ClO2/c1-10-13-8-7-12(17)9-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3/t12-,13+,14-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,11,10,12,8,6,15,13,14,7,9,19,17,18/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;s10;;s8s10;s12s13;s11s12;s8;d9;s9s14;s15;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;/rC:6.7277,-1.8925,0;5.8617,-2.3927,0;6.7332,-.8925,0;4.9925,-1.8878,0;5.8641,-.3876,0;4.9893,-.8827,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.5998,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9845,.8301,0;7.16,-2.1437,0;5.8611,-2.8927,0;7.1673,-.6443,0;4.5596,-2.1379,0;5.8669,.1124,0;1.1888,-.8814,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;.5458,1.8961,0;1.19,1.8963,0;2.1694,.2482,0;1.3036,.7571,0;-.1729,1.4749,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;
Duplicates	CHEMBL111984_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111984_s0.sdf