CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188390 (2530365)

Formula C₂₃H₃₁BrO₃

MW 435.4

InChIKey SAPOEGVVBKMYML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 6.0029

PSA 46.53

MR 113.836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.49464

PM7_Total_Energy_ev -4352.5528

PM7_Electronic_Energy_ev -38764.71788

PM7_Dipole_Debye 3.90483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 414.27

PM7_COSMO_Volue_cubic_ang 493.61

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 2.190320796460177

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-[1-(4-bromobutyl)cyclobutyl]-1-hydroxy-6,6-dimethyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one

SMILES c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C4(CCC4)CCCCBr

Canonical_SMILES BrCCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=O)CC1)(C)C

InChI 1/C23H31BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,17-18,26H,3-11,14H2,1-2H3

InChI_3D 1S/C23H31BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,17-18,26H,3-11,14H2,1-2H3/t17-,18-/m1/s1

AuxInfo 1/0/N:18,19,21,22,11,8,10,20,12,13,23,2,1,9,3,7,14,15,6,5,4,17,16,27,24,26,25/E:(1,2)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s7;s8;;s11;s11;s4s9;s10s14;s3s12s13;s15;s17;s17;s16;s20;s21;s22;d7;s5s17;s6;s23;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5383,.8534,0;-1.993,1.0139,0;-2,.0139,0;-.993,1.0069,0;3.0202,-.024,0;3.5288,.8513,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0121,-1.743,0;-1.0191,-2.743,0;-1.0261,-3.743,0;-1.033,-4.7429,0;5.0292,-1.771,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.04,-5.7429,0;.2628,1.3007,0;.2453,-1.3051,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;-1.9895,1.5139,0;-2.493,1.0174,0;-2.4999,.0174,0;-2.0034,-.4861,0;-.493,1.0035,0;-.9895,1.5069,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.5121,-1.7395,0;-.5122,-1.7465,0;-1.5191,-2.7395,0;-.5191,-2.7465,0;-1.526,-3.7395,0;-.5261,-3.7464,0;-.533,-4.7464,0;-1.533,-4.7395,0;1.7504,-2.1815,0;

Duplicates CHEMBL5188390

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.sdf

Formula	C₂₃H₃₁BrO₃
MW	435.4
InChIKey	SAPOEGVVBKMYML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	6.0029
PSA	46.53
MR	113.836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.49464
PM7_Total_Energy_ev	-4352.5528
PM7_Electronic_Energy_ev	-38764.71788
PM7_Dipole_Debye	3.90483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	414.27
PM7_COSMO_Volue_cubic_ang	493.61
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	2.190320796460177
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-[1-(4-bromobutyl)cyclobutyl]-1-hydroxy-6,6-dimethyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one
SMILES	c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C4(CCC4)CCCCBr
Canonical_SMILES	BrCCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=O)CC1)(C)C
InChI	1/C23H31BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,17-18,26H,3-11,14H2,1-2H3
InChI_3D	1S/C23H31BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,17-18,26H,3-11,14H2,1-2H3/t17-,18-/m1/s1
AuxInfo	1/0/N:18,19,21,22,11,8,10,20,12,13,23,2,1,9,3,7,14,15,6,5,4,17,16,27,24,26,25/E:(1,2)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s7;s8;;s11;s11;s4s9;s10s14;s3s12s13;s15;s17;s17;s16;s20;s21;s22;d7;s5s17;s6;s23;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5383,.8534,0;-1.993,1.0139,0;-2,.0139,0;-.993,1.0069,0;3.0202,-.024,0;3.5288,.8513,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0121,-1.743,0;-1.0191,-2.743,0;-1.0261,-3.743,0;-1.033,-4.7429,0;5.0292,-1.771,0;2.0203,1.7335,0;2.0022,-1.7495,0;-1.04,-5.7429,0;.2628,1.3007,0;.2453,-1.3051,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;-1.9895,1.5139,0;-2.493,1.0174,0;-2.4999,.0174,0;-2.0034,-.4861,0;-.493,1.0035,0;-.9895,1.5069,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-1.5121,-1.7395,0;-.5122,-1.7465,0;-1.5191,-2.7395,0;-.5191,-2.7465,0;-1.526,-3.7395,0;-.5261,-3.7464,0;-.533,-4.7464,0;-1.533,-4.7395,0;1.7504,-2.1815,0;
Duplicates	CHEMBL5188390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188390.sdf