CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198520 (2541441)

Formula C₂₂H₃₁BrO₃

MW 423.39

InChIKey WUGPBSYVIMUQIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.4046

PSA 49.69

MR 109.991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.41998

PM7_Total_Energy_ev -4229.6695

PM7_Electronic_Energy_ev -37541.82246

PM7_Dipole_Debye 3.32866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 399.64

PM7_COSMO_Volue_cubic_ang 477.97

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 2.035083661309719

OPENEYE_Name (6~{a}~{R},9~{R},10~{a}~{R})-3-[1-(3-bromopropyl)cyclobutyl]-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol

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

Canonical_SMILES BrCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](O)CC1)(C)C

InChI 1/C22H31BrO3/c1-21(2)17-6-5-15(24)13-16(17)20-18(25)11-14(12-19(20)26-21)22(7-3-8-22)9-4-10-23/h11-12,15-17,24-25H,3-10,13H2,1-2H3

InChI_3D 1S/C22H31BrO3/c1-21(2)17-6-5-15(24)13-16(17)20-18(25)11-14(12-19(20)26-21)22(7-3-8-22)9-4-10-23/h11-12,15-17,24-25H,3-10,13H2,1-2H3/t15-,16-,17-/m1/s1

AuxInfo 1/0/N:18,19,7,21,9,8,10,11,20,22,2,1,12,3,15,13,14,6,5,4,17,16,26,25,24,23/E:(1,2)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;s4s12;s8s13;s9s12;s3s10s11;s14;s17;s17;s16;s20;s21;s5s17;s6;s15;s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-2.0069,-.9861,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-1.0069,-.993,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-.9878,1.7569,0;-.9808,2.7569,0;-.9739,3.7569,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;-.9669,4.7568,0;.2628,1.3007,0;.2453,-1.3051,0;-2.0104,-1.4861,0;-2.5069,-.9826,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-1.9965,.5139,0;-.5069,-.9965,0;-1.0104,-1.493,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-.4878,1.7534,0;-1.4878,1.7604,0;-1.4808,2.7604,0;-.4809,2.7534,0;-1.4739,3.7603,0;-.4739,3.7534,0;1.7504,-2.1815,0;6.2601,-2.0002,0;

Duplicates CHEMBL5198520

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.sdf

Formula	C₂₂H₃₁BrO₃
MW	423.39
InChIKey	WUGPBSYVIMUQIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.4046
PSA	49.69
MR	109.991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.41998
PM7_Total_Energy_ev	-4229.6695
PM7_Electronic_Energy_ev	-37541.82246
PM7_Dipole_Debye	3.32866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	399.64
PM7_COSMO_Volue_cubic_ang	477.97
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	2.035083661309719
OPENEYE_Name	(6~{a}~{R},9~{R},10~{a}~{R})-3-[1-(3-bromopropyl)cyclobutyl]-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol
SMILES	c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCBr
Canonical_SMILES	BrCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](O)CC1)(C)C
InChI	1/C22H31BrO3/c1-21(2)17-6-5-15(24)13-16(17)20-18(25)11-14(12-19(20)26-21)22(7-3-8-22)9-4-10-23/h11-12,15-17,24-25H,3-10,13H2,1-2H3
InChI_3D	1S/C22H31BrO3/c1-21(2)17-6-5-15(24)13-16(17)20-18(25)11-14(12-19(20)26-21)22(7-3-8-22)9-4-10-23/h11-12,15-17,24-25H,3-10,13H2,1-2H3/t15-,16-,17-/m1/s1
AuxInfo	1/0/N:18,19,7,21,9,8,10,11,20,22,2,1,12,3,15,13,14,6,5,4,17,16,26,25,24,23/E:(1,2)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;s4s12;s8s13;s9s12;s3s10s11;s14;s17;s17;s16;s20;s21;s5s17;s6;s15;s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-2.0069,-.9861,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-1.0069,-.993,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-.9878,1.7569,0;-.9808,2.7569,0;-.9739,3.7569,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;-.9669,4.7568,0;.2628,1.3007,0;.2453,-1.3051,0;-2.0104,-1.4861,0;-2.5069,-.9826,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-1.9965,.5139,0;-.5069,-.9965,0;-1.0104,-1.493,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-.4878,1.7534,0;-1.4878,1.7604,0;-1.4808,2.7604,0;-.4809,2.7534,0;-1.4739,3.7603,0;-.4739,3.7534,0;1.7504,-2.1815,0;6.2601,-2.0002,0;
Duplicates	CHEMBL5198520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198520.sdf