CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186509 (2528361)

Formula C₂₄H₃₀BrNO

MW 428.41

InChIKey ICLDRGQXPULQKV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.61

logP 7.1115

PSA 29.1

MR 121.443

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.68398

PM7_Total_Energy_ev -4056.9277

PM7_Electronic_Energy_ev -36875.44183

PM7_Dipole_Debye 4.30416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 394.8

PM7_COSMO_Volue_cubic_ang 491.4

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.9752212389380532

OPENEYE_Name (3~{E})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-7-bromo-indolin-2-one

SMILES c1cc2c(c(c1)Br)NC(=O)C2=CCC3C(=C)CCC4C3(CCCC4(C)C)C

Canonical_SMILES C=C1CC[C@@H]2[C@]([C@H]1C/C=C1/C(=O)Nc3c1cccc3Br)(C)CCCC2(C)C

InChI 1/C24H30BrNO/c1-15-9-12-20-23(2,3)13-6-14-24(20,4)18(15)11-10-17-16-7-5-8-19(25)21(16)26-22(17)27/h5,7-8,10,18,20H,1,6,9,11-14H2,2-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H30BrNO/c1-15-9-12-20-23(2,3)13-6-14-24(20,4)18(15)11-10-17-16-7-5-8-19(25)21(16)26-22(17)27/h5,7-8,10,18,20H,1,6,9,11-14H2,2-4H3,(H,26,27)/b17-10+/t18-,20-,24+/m0/s1

AuxInfo 1/1/N:10,22,23,21,1,14,2,3,12,11,24,13,16,15,9,4,7,17,6,18,5,8,20,19,27,25,26/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;;d9;w7;s9;s12;;s14;s14;s9;s13;s15s17s18;s16s18;s19;s20;s20;s11s17;s5s8;d8;s6;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;6.5695,-2.3278,0;6.1994,-3.2628,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;4.959,-1.6795,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;5.5721,-2.468,0;6.5479,-4.6859,0;4.7782,-6.0799,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;2.6682,-1.6351,0;6.9028,-1.9551,0;6.9949,-2.5905,0;6.6888,-3.3651,0;6.1817,-3.7625,0;2.8813,-4.0529,0;2.7911,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;4.9755,-1.1798,0;4.7083,-3.4703,0;5.5024,-1.9729,0;5.6418,-2.9631,0;6.0672,-2.3983,0;6.6494,-4.1963,0;6.4465,-5.1755,0;7.0375,-4.7873,0;4.2785,-6.0639,0;5.278,-6.096,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;

Duplicates CHEMBL5186509;CHEMBL5187682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.sdf

Formula	C₂₄H₃₀BrNO
MW	428.41
InChIKey	ICLDRGQXPULQKV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.61
logP	7.1115
PSA	29.1
MR	121.443
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.68398
PM7_Total_Energy_ev	-4056.9277
PM7_Electronic_Energy_ev	-36875.44183
PM7_Dipole_Debye	4.30416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	394.8
PM7_COSMO_Volue_cubic_ang	491.4
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.9752212389380532
OPENEYE_Name	(3~{E})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]-7-bromo-indolin-2-one
SMILES	c1cc2c(c(c1)Br)NC(=O)C2=CCC3C(=C)CCC4C3(CCCC4(C)C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@]([C@H]1C/C=C1/C(=O)Nc3c1cccc3Br)(C)CCCC2(C)C
InChI	1/C24H30BrNO/c1-15-9-12-20-23(2,3)13-6-14-24(20,4)18(15)11-10-17-16-7-5-8-19(25)21(16)26-22(17)27/h5,7-8,10,18,20H,1,6,9,11-14H2,2-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H30BrNO/c1-15-9-12-20-23(2,3)13-6-14-24(20,4)18(15)11-10-17-16-7-5-8-19(25)21(16)26-22(17)27/h5,7-8,10,18,20H,1,6,9,11-14H2,2-4H3,(H,26,27)/b17-10+/t18-,20-,24+/m0/s1
AuxInfo	1/1/N:10,22,23,21,1,14,2,3,12,11,24,13,16,15,9,4,7,17,6,18,5,8,20,19,27,25,26/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;;d9;w7;s9;s12;;s14;s14;s9;s13;s15s17s18;s16s18;s19;s20;s20;s11s17;s5s8;d8;s6;s1;s2;s3;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;5.9492,-1.5361,0;6.3213,-.6079,0;3.0028,-1.2636,0;6.5695,-2.3278,0;6.1994,-3.2628,0;3.2153,-3.6808,0;3.5919,-2.7492,0;3.8365,-4.4717,0;4.959,-1.6795,0;5.2031,-3.3983,0;4.5818,-2.6074,0;4.8343,-4.3308,0;5.5721,-2.468,0;6.5479,-4.6859,0;4.7782,-6.0799,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;6.0124,-.2147,0;6.8162,-.537,0;2.6682,-1.6351,0;6.9028,-1.9551,0;6.9949,-2.5905,0;6.6888,-3.3651,0;6.1817,-3.7625,0;2.8813,-4.0529,0;2.7911,-3.4161,0;3.1027,-2.6456,0;3.6085,-2.2494,0;3.9916,-4.947,0;3.3955,-4.7073,0;4.9755,-1.1798,0;4.7083,-3.4703,0;5.5024,-1.9729,0;5.6418,-2.9631,0;6.0672,-2.3983,0;6.6494,-4.1963,0;6.4465,-5.1755,0;7.0375,-4.7873,0;4.2785,-6.0639,0;5.278,-6.096,0;4.7622,-6.5797,0;4.0849,-.9825,0;3.8769,-1.9606,0;2.8483,1.7924,0;
Duplicates	CHEMBL5186509;CHEMBL5187682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186509.sdf