CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI575568_t0 (108791)

Formula C₂₂H₁₉ClO₃

MW 366.84

InChIKey KUCQYCKVKVOKAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.5051

PSA 54.37

MR 102.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.16178

PM7_Total_Energy_ev -4111.07481

PM7_Electronic_Energy_ev -31605.06383

PM7_Dipole_Debye 5.43313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 420.88

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.728

PM7_Electronigativity_ev 5.728

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 4.392233467202142

OPENEYE_Name 2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-naphthalene-1,4-dione

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

Canonical_SMILES Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(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/h1-4,9-13,15,26H,5-8H2

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/h1-4,9-13,15,26H,5-8H2/t13-,15-

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;;;s17;s18;s11s17s18;s15s19s20;d13;d14;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/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;4.3393,2.0081,0;

Duplicates ChEBI575568_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.sdf

Formula	C₂₂H₁₉ClO₃
MW	366.84
InChIKey	KUCQYCKVKVOKAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.5051
PSA	54.37
MR	102.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.16178
PM7_Total_Energy_ev	-4111.07481
PM7_Electronic_Energy_ev	-31605.06383
PM7_Dipole_Debye	5.43313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	420.88
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.728
PM7_Electronigativity_ev	5.728
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	4.392233467202142
OPENEYE_Name	2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(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/h1-4,9-13,15,26H,5-8H2
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/h1-4,9-13,15,26H,5-8H2/t13-,15-
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s13;s14d15;;;s17;s18;s11s17s18;s15s19s20;d13;d14;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;/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;4.3393,2.0081,0;
Duplicates	ChEBI575568_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000575500-0000575749/ChEBI575568_t0.sdf