CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100615_s0 (644)

Formula C₂₇H₃₂BrNO₃S

MW 530.52

InChIKey LCFDGVXDFUKBGU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 6.2646

PSA 88.54

MR 137.822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.00227

PM7_Total_Energy_ev -5220.3333

PM7_Electronic_Energy_ev -50418.10558

PM7_Dipole_Debye 5.06081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 465.48

PM7_COSMO_Volue_cubic_ang 585.41

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.885160693970421

OPENEYE_Name 2-bromo-~{N}-[4-[[(7~{R},8~{S},9~{R},10~{S},13~{S},14~{S})-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-7-yl]sulfanyl]phenyl]acetamide

SMILES c1cc(ccc1NC(=O)CBr)SC2CC3=CC(=O)CCC3(C4C2C5CCC(=O)C5(CC4)C)C

Canonical_SMILES BrCC(=O)Nc1ccc(cc1)S[C@@H]1CC2=CC(=O)CC[C@]2([C@H]2[C@H]1[C@@H]1CCC(=O)[C@@]1(C)CC2)C

InChI 1/C27H32BrNO3S/c1-26-11-9-18(30)13-16(26)14-22(33-19-5-3-17(4-6-19)29-24(32)15-28)25-20-7-8-23(31)27(20,2)12-10-21(25)26/h3-6,13,20-22,25H,7-12,14-15H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H32BrNO3S/c1-26-11-9-18(30)13-16(26)14-22(33-19-5-3-17(4-6-19)29-24(32)15-28)25-20-7-8-23(31)27(20,2)12-10-21(25)26/h3-6,13,20-22,25H,7-12,14-15H2,1-2H3,(H,29,32)/t20-,21+,22+,25+,26+,27-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,16,14,13,17,15,18,7,12,27,8,5,9,6,19,20,22,10,11,21,23,24,33,28,29,30,31,32/E:(3,4)(5,6)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;s9;s10;s13;s14;;s17;s16;s17;s19s20;s12s21;s8s15s20;s10s18s19;s23;s24;s11;s5s11;d9;d10;d11;s6s22;s27;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:6.1463,-2.1797,0;7.4767,-1.0661,0;5.5011,-1.4089,0;6.8315,-.2953,0;7.1308,-2.0044,0;5.8404,-.4628,0;.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;8.7577,-2.5988,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;9.3995,-3.3656,0;7.7727,-2.7712,0;-.8653,-.5013,0;5.2185,4.0279,0;9.1008,-1.6595,0;5.1986,.3041,0;10.0414,-4.1325,0;5.9754,-2.6496,0;7.9693,-.9806,0;5.0088,-1.4966,0;7.0045,.1738,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.0161,-3.6865,0;9.7829,-3.0447,0;7.6011,-3.2409,0;

Duplicates CHEMBL100615_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.sdf

Formula	C₂₇H₃₂BrNO₃S
MW	530.52
InChIKey	LCFDGVXDFUKBGU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	6.2646
PSA	88.54
MR	137.822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.00227
PM7_Total_Energy_ev	-5220.3333
PM7_Electronic_Energy_ev	-50418.10558
PM7_Dipole_Debye	5.06081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	465.48
PM7_COSMO_Volue_cubic_ang	585.41
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.885160693970421
OPENEYE_Name	2-bromo-~{N}-[4-[[(7~{R},8~{S},9~{R},10~{S},13~{S},14~{S})-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-7-yl]sulfanyl]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)CBr)SC2CC3=CC(=O)CCC3(C4C2C5CCC(=O)C5(CC4)C)C
Canonical_SMILES	BrCC(=O)Nc1ccc(cc1)S[C@@H]1CC2=CC(=O)CC[C@]2([C@H]2[C@H]1[C@@H]1CCC(=O)[C@@]1(C)CC2)C
InChI	1/C27H32BrNO3S/c1-26-11-9-18(30)13-16(26)14-22(33-19-5-3-17(4-6-19)29-24(32)15-28)25-20-7-8-23(31)27(20,2)12-10-21(25)26/h3-6,13,20-22,25H,7-12,14-15H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H32BrNO3S/c1-26-11-9-18(30)13-16(26)14-22(33-19-5-3-17(4-6-19)29-24(32)15-28)25-20-7-8-23(31)27(20,2)12-10-21(25)26/h3-6,13,20-22,25H,7-12,14-15H2,1-2H3,(H,29,32)/t20-,21+,22+,25+,26+,27-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,16,14,13,17,15,18,7,12,27,8,5,9,6,19,20,22,10,11,21,23,24,33,28,29,30,31,32/E:(3,4)(5,6)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;s9;s10;s13;s14;;s17;s16;s17;s19s20;s12s21;s8s15s20;s10s18s19;s23;s24;s11;s5s11;d9;d10;d11;s6s22;s27;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s28;/rC:6.1463,-2.1797,0;7.4767,-1.0661,0;5.5011,-1.4089,0;6.8315,-.2953,0;7.1308,-2.0044,0;5.8404,-.4628,0;.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;8.7577,-2.5988,0;2.6037,-.4989,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;9.3995,-3.3656,0;7.7727,-2.7712,0;-.8653,-.5013,0;5.2185,4.0279,0;9.1008,-1.6595,0;5.1986,.3041,0;10.0414,-4.1325,0;5.9754,-2.6496,0;7.9693,-.9806,0;5.0088,-1.4966,0;7.0045,.1738,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;9.0161,-3.6865,0;9.7829,-3.0447,0;7.6011,-3.2409,0;
Duplicates	CHEMBL100615_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100615_s0.sdf