CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177790 (94041)

Formula C₂₁H₂₆Cl₂O₂

MW 381.34

InChIKey HNOOXWDWUSLXOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.859

PSA 40.46

MR 109.053

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.83064

PM7_Total_Energy_ev -4056.0261

PM7_Electronic_Energy_ev -34444.23519

PM7_Dipole_Debye 2.66251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 382.3

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.539791223870139

OPENEYE_Name 4-chloro-2-[(5-chloro-2-hydroxy-3-isopropyl-6-methyl-phenyl)methyl]-6-isopropyl-3-methyl-phenol

SMILES c1c(c(c(c(c1Cl)C)Cc2c(c(cc(c2O)C(C)C)Cl)C)O)C(C)C

Canonical_SMILES Clc1cc(C(C)C)c(c(c1C)Cc1c(C)c(Cl)cc(c1O)C(C)C)O

InChI 1/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3

InChI_3D 1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3

AuxInfo 1/0/N:15,16,17,18,13,14,19,1,2,20,21,7,8,3,4,5,6,11,12,9,10,24,25,22,23/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s3d5;s4d6;s1d7;s2d8;s7;s8;;;;;s5s6;s3s15s16;s4s17s18;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;/rC:-.8675,1.5027,0;4.3331,-1.5102,0;-.8675,.4975,0;4.3331,-.505,0;.8675,.4975,0;2.5981,-.505,0;.8675,1.5027,0;2.5981,-1.5102,0;;3.4656,-.0075,0;0,2.0104,0;3.4656,-2.0179,0;1.735,2.0001,0;1.7306,-2.0077,0;-1.2315,-.8691,0;-2.2341,.8615,0;5.6997,-.8691,0;4.6971,.8615,0;1.7328,-.0038,0;-1.7328,-.0038,0;5.1984,-.0038,0;0,-1,0;3.4656,.9925,0;0,3.0104,0;3.4656,-3.0179,0;-1.3012,1.7514,0;4.7668,-1.7589,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9793,-2.4414,0;1.4819,-1.5739,0;1.2969,-2.2564,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;5.267,-1.1197,0;6.1323,-.6184,0;5.9503,-1.3017,0;5.1298,1.1122,0;4.2645,.6109,0;4.4465,1.2942,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1654,-.2544,0;5.631,.2469,0;.433,-1.25,0;3.0326,1.2425,0;

Duplicates ChEBI177790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.sdf

Formula	C₂₁H₂₆Cl₂O₂
MW	381.34
InChIKey	HNOOXWDWUSLXOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.859
PSA	40.46
MR	109.053
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.83064
PM7_Total_Energy_ev	-4056.0261
PM7_Electronic_Energy_ev	-34444.23519
PM7_Dipole_Debye	2.66251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	382.3
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.539791223870139
OPENEYE_Name	4-chloro-2-[(5-chloro-2-hydroxy-3-isopropyl-6-methyl-phenyl)methyl]-6-isopropyl-3-methyl-phenol
SMILES	c1c(c(c(c(c1Cl)C)Cc2c(c(cc(c2O)C(C)C)Cl)C)O)C(C)C
Canonical_SMILES	Clc1cc(C(C)C)c(c(c1C)Cc1c(C)c(Cl)cc(c1O)C(C)C)O
InChI	1/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3
InChI_3D	1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3
AuxInfo	1/0/N:15,16,17,18,13,14,19,1,2,20,21,7,8,3,4,5,6,11,12,9,10,24,25,22,23/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s3d5;s4d6;s1d7;s2d8;s7;s8;;;;;s5s6;s3s15s16;s4s17s18;s9;s10;s11;s12;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;/rC:-.8675,1.5027,0;4.3331,-1.5102,0;-.8675,.4975,0;4.3331,-.505,0;.8675,.4975,0;2.5981,-.505,0;.8675,1.5027,0;2.5981,-1.5102,0;;3.4656,-.0075,0;0,2.0104,0;3.4656,-2.0179,0;1.735,2.0001,0;1.7306,-2.0077,0;-1.2315,-.8691,0;-2.2341,.8615,0;5.6997,-.8691,0;4.6971,.8615,0;1.7328,-.0038,0;-1.7328,-.0038,0;5.1984,-.0038,0;0,-1,0;3.4656,.9925,0;0,3.0104,0;3.4656,-3.0179,0;-1.3012,1.7514,0;4.7668,-1.7589,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.9793,-2.4414,0;1.4819,-1.5739,0;1.2969,-2.2564,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;5.267,-1.1197,0;6.1323,-.6184,0;5.9503,-1.3017,0;5.1298,1.1122,0;4.2645,.6109,0;4.4465,1.2942,0;1.9834,.4289,0;1.4822,-.4364,0;-2.1654,-.2544,0;5.631,.2469,0;.433,-1.25,0;3.0326,1.2425,0;
Duplicates	ChEBI177790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177790.sdf