CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187740_s0 (2529671)

Formula C₂₁H₂₉ClO₂

MW 348.91

InChIKey RMBBLLWZIBUKMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.9818

PSA 29.46

MR 100.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.09655

PM7_Total_Energy_ev -3829.41869

PM7_Electronic_Energy_ev -34714.28569

PM7_Dipole_Debye 2.90645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 335.33

PM7_COSMO_Volue_cubic_ang 428.72

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.3494755418512754

OPENEYE_Name (4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-11-chloro-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-ol

SMILES c1cc(c(c2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)Cl)O

Canonical_SMILES Clc1c(O)ccc2c1C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C21H29ClO2/c1-19(2)9-5-10-20(3)16(19)8-11-21(4)17(20)12-13-15(24-21)7-6-14(23)18(13)22/h6-7,16-17,23H,5,8-12H2,1-4H3

InChI_3D 1S/C21H29ClO2/c1-19(2)9-5-10-20(3)16(19)8-11-21(4)17(20)12-13-15(24-21)7-6-14(23)18(13)22/h6-7,16-17,23H,5,8-12H2,1-4H3/t16-,17+,20+,21-/m1/s1

AuxInfo 1/0/N:19,20,18,21,8,2,1,9,11,10,12,7,3,5,4,14,13,6,16,15,17,24,23,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;s4s17;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-5.2449,.0182,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-7.4154,-1.2452,0;

Duplicates CHEMBL5187740_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.sdf

Formula	C₂₁H₂₉ClO₂
MW	348.91
InChIKey	RMBBLLWZIBUKMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.9818
PSA	29.46
MR	100.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.09655
PM7_Total_Energy_ev	-3829.41869
PM7_Electronic_Energy_ev	-34714.28569
PM7_Dipole_Debye	2.90645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	335.33
PM7_COSMO_Volue_cubic_ang	428.72
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.3494755418512754
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-11-chloro-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-ol
SMILES	c1cc(c(c2c1OC3(CCC4C(C3C2)(CCCC4(C)C)C)C)Cl)O
Canonical_SMILES	Clc1c(O)ccc2c1C[C@@H]1[C@@](O2)(C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C21H29ClO2/c1-19(2)9-5-10-20(3)16(19)8-11-21(4)17(20)12-13-15(24-21)7-6-14(23)18(13)22/h6-7,16-17,23H,5,8-12H2,1-4H3
InChI_3D	1S/C21H29ClO2/c1-19(2)9-5-10-20(3)16(19)8-11-21(4)17(20)12-13-15(24-21)7-6-14(23)18(13)22/h6-7,16-17,23H,5,8-12H2,1-4H3/t16-,17+,20+,21-/m1/s1
AuxInfo	1/0/N:19,20,18,21,8,2,1,9,11,10,12,7,3,5,4,14,13,6,16,15,17,24,23,22/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;;s8;s8;s9;s7;s9;s10s13s14;s11s14;s12s13;s15;s16;s16;s17;s4s17;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-.9818,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-5.2449,.0182,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.6335,-.2326,0;1.7978,-1.219,0;2.2088,-.6437,0;.7946,-1.7889,0;-.148,-2.1228,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;-7.4154,-1.2452,0;
Duplicates	CHEMBL5187740_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187740_s0.sdf