CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04281_t0 (4596)

Formula C₂₂H₁₉ClO₃

MW 366.84

InChIKey HKIDMHSZRQSXJE-CYVLTUHYNA-N

Entry_Date 2023-09-01

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.9753

PSA 57.53

MR 103.508

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.71581

PM7_Total_Energy_ev -4110.87763

PM7_Electronic_Energy_ev -31683.20696

PM7_Dipole_Debye 3.44993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 364.6

PM7_COSMO_Volue_cubic_ang 417.2

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.0992775381552753

OPENEYE_Name 2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-naphthalen-1-one

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

Canonical_SMILES Clc1ccc(cc1)[C@@H]1CC/C(=C2/C(=C(O)c3c(C2=O)cccc3)O)/CC1

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/h1-4,9-13,25-26H,5-8H2/b19-15-

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/h1-4,9-13,25-26H,5-8H2/b19-15-/t13-/m1/s1

AuxInfo 1/0/N:2,1,4,3,21,20,19,18,5,6,7,8,22,11,17,12,10,9,15,14,13,16,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s14;d13s15;d15;s17;s17;s18;s19;s11s20s21;d14;s13;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;8.1421,-.2549,0;8.4466,-1.963,0;9.1317,-.0785,0;9.4362,-1.7866,0;1.7358,1.0057,0;1.7371,0,0;7.8046,-1.1962,0;9.7838,-.8435,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;5.2054,.0045,0;4.3377,-1.4979,0;6.0759,-.4982,0;5.2082,-2.0006,0;6.0817,-1.5033,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;10.7682,-.668,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;7.8195,.1271,0;8.2757,-2.4329,0;9.3005,.3921,0;9.7571,-2.17,0;4.8833,.387,0;5.5265,.3878,0;4.1662,-1.9676,0;3.8455,-1.4101,0;6.246,-.028,0;6.5686,-.5831,0;5.5281,-2.385,0;4.886,-2.383,0;6.2517,-1.9735,0;2.1648,2.7612,0;4.3393,2.0081,0;

Duplicates DB04281_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.sdf

Formula	C₂₂H₁₉ClO₃
MW	366.84
InChIKey	HKIDMHSZRQSXJE-CYVLTUHYNA-N
Entry_Date	2023-09-01
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.9753
PSA	57.53
MR	103.508
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.71581
PM7_Total_Energy_ev	-4110.87763
PM7_Electronic_Energy_ev	-31683.20696
PM7_Dipole_Debye	3.44993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	364.6
PM7_COSMO_Volue_cubic_ang	417.2
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.0992775381552753
OPENEYE_Name	2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-naphthalen-1-one
SMILES	c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1CC/C(=C2/C(=C(O)c3c(C2=O)cccc3)O)/CC1
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/h1-4,9-13,25-26H,5-8H2/b19-15-
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/h1-4,9-13,25-26H,5-8H2/b19-15-/t13-/m1/s1
AuxInfo	1/0/N:2,1,4,3,21,20,19,18,5,6,7,8,22,11,17,12,10,9,15,14,13,16,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s14;d13s15;d15;s17;s17;s18;s19;s11s20s21;d14;s13;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;8.1421,-.2549,0;8.4466,-1.963,0;9.1317,-.0785,0;9.4362,-1.7866,0;1.7358,1.0057,0;1.7371,0,0;7.8046,-1.1962,0;9.7838,-.8435,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;5.2054,.0045,0;4.3377,-1.4979,0;6.0759,-.4982,0;5.2082,-2.0006,0;6.0817,-1.5033,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;10.7682,-.668,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;7.8195,.1271,0;8.2757,-2.4329,0;9.3005,.3921,0;9.7571,-2.17,0;4.8833,.387,0;5.5265,.3878,0;4.1662,-1.9676,0;3.8455,-1.4101,0;6.246,-.028,0;6.5686,-.5831,0;5.5281,-2.385,0;4.886,-2.383,0;6.2517,-1.9735,0;2.1648,2.7612,0;4.3393,2.0081,0;
Duplicates	DB04281_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04281_t0.sdf