CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01117_t1 (1307)

Formula C₂₂H₁₈ClO₃

MW 365.84

InChIKey BSJMWHQBCZFXBR-DFPFRWFXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.3485

PSA 54.37

MR 102.61

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.87006

PM7_Total_Energy_ev -4099.80687

PM7_Electronic_Energy_ev -31180.87898

PM7_Dipole_Debye 6.89356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.676

PM7_LUMO_Energy_ev 1.804

PM7_COSMO_Area_square_ang 364.76

PM7_COSMO_Volue_cubic_ang 419.31

PM7_Electron_Affinity_ev -1.804

PM7_Ionization_Energy_ev 4.676

PM7_Energy_Gap_ev 6.48

PM7_Global_Hardness_ev 3.24

PM7_Global_Softness_ev 0.30864197530864196

PM7_Chemical_Potential_ev -1.436

PM7_Electronigativity_ev 1.436

PM7_Back_Donation_Energy_ev -0.81

PM7_Electrophilicity_ev 0.31822469135802467

OPENEYE_Name 2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxo-naphthalen-1-olate

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCC(CC3)c4ccc(cc4)Cl)[O-]

Canonical_SMILES Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)c2c(C(=O)C1=O)cccc2

InChI 1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/p-1/fC22H18ClO3/h24h/q-1

InChI_3D 1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/t13-,15-

AuxInfo 1/1/N:1,2,3,4,17,18,19,20,5,6,7,8,21,11,22,12,9,10,15,13,14,16,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCO-OOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13;s14s15;;;s17;s18;s11s17s18;s15s19s20;s13;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.0529,-3.1433,0;7.1808,-4.6432,0;8.9219,-3.6486,0;8.0498,-5.1485,0;1.7371,0,0;1.7358,1.0057,0;7.1868,-3.6432,0;8.9247,-4.6537,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.6889,-2.5907,0;6.3205,-2.0007,0;4.3471,-1.6454,0;5.9787,-1.0554,0;5.6739,-2.7636,0;4.9902,-.873,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;9.7892,-5.1563,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.0537,-2.6433,0;6.7467,-4.8912,0;9.3549,-3.3986,0;8.0468,-5.6484,0;4.6888,-3.0907,0;4.1964,-2.677,0;6.7543,-1.752,0;6.6404,-2.385,0;3.914,-1.8954,0;4.025,-1.263,0;5.9817,-.5554,0;6.4714,-.9706,0;5.5024,-3.2332,0;5.1632,-.4038,0;

Duplicates DB01117_t1;DB04281_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.sdf

Formula	C₂₂H₁₈ClO₃
MW	365.84
InChIKey	BSJMWHQBCZFXBR-DFPFRWFXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.3485
PSA	54.37
MR	102.61
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.87006
PM7_Total_Energy_ev	-4099.80687
PM7_Electronic_Energy_ev	-31180.87898
PM7_Dipole_Debye	6.89356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.676
PM7_LUMO_Energy_ev	1.804
PM7_COSMO_Area_square_ang	364.76
PM7_COSMO_Volue_cubic_ang	419.31
PM7_Electron_Affinity_ev	-1.804
PM7_Ionization_Energy_ev	4.676
PM7_Energy_Gap_ev	6.48
PM7_Global_Hardness_ev	3.24
PM7_Global_Softness_ev	0.30864197530864196
PM7_Chemical_Potential_ev	-1.436
PM7_Electronigativity_ev	1.436
PM7_Back_Donation_Energy_ev	-0.81
PM7_Electrophilicity_ev	0.31822469135802467
OPENEYE_Name	2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxo-naphthalen-1-olate
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCC(CC3)c4ccc(cc4)Cl)[O-]
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)c2c(C(=O)C1=O)cccc2
InChI	1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/p-1/fC22H18ClO3/h24h/q-1
InChI_3D	1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/t13-,15-
AuxInfo	1/1/N:1,2,3,4,17,18,19,20,5,6,7,8,21,11,22,12,9,10,15,13,14,16,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCO-OOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;d13;s14s15;;;s17;s18;s11s17s18;s15s19s20;s13;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.0529,-3.1433,0;7.1808,-4.6432,0;8.9219,-3.6486,0;8.0498,-5.1485,0;1.7371,0,0;1.7358,1.0057,0;7.1868,-3.6432,0;8.9247,-4.6537,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.6889,-2.5907,0;6.3205,-2.0007,0;4.3471,-1.6454,0;5.9787,-1.0554,0;5.6739,-2.7636,0;4.9902,-.873,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;9.7892,-5.1563,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.0537,-2.6433,0;6.7467,-4.8912,0;9.3549,-3.3986,0;8.0468,-5.6484,0;4.6888,-3.0907,0;4.1964,-2.677,0;6.7543,-1.752,0;6.6404,-2.385,0;3.914,-1.8954,0;4.025,-1.263,0;5.9817,-.5554,0;6.4714,-.9706,0;5.5024,-3.2332,0;5.1632,-.4038,0;
Duplicates	DB01117_t1;DB04281_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01117_t1.sdf