CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34585 (11087)

Formula C₂₁H₂₇BrO₃

MW 407.35

InChIKey NWFOHSCPTMLQIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.42

PSA 51.21

MR 102.119

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.86661

PM7_Total_Energy_ev -4052.96786

PM7_Electronic_Energy_ev -36029.03367

PM7_Dipole_Debye 4.22187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 339.03

PM7_COSMO_Volue_cubic_ang 443.63

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 3.026329202000435

OPENEYE_Name (8~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=C2CCC3C4CCC(C4(CC(=O)C3(C2(CCC1=O)C)Br)C)C(=O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C

InChI 1/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3

InChI_3D 1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,21,20,6,9,11,12,7,10,1,8,5,2,3,13,15,14,4,18,16,17,25,24,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s5s11;s9;s12s14;s2s10;s4s14s16;s8s13s15;s5;s16;s18;d3;d4;d5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;2.6012,1.5123,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;

Duplicates ChEBI34585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.sdf

Formula	C₂₁H₂₇BrO₃
MW	407.35
InChIKey	NWFOHSCPTMLQIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.42
PSA	51.21
MR	102.119
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.86661
PM7_Total_Energy_ev	-4052.96786
PM7_Electronic_Energy_ev	-36029.03367
PM7_Dipole_Debye	4.22187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	339.03
PM7_COSMO_Volue_cubic_ang	443.63
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	3.026329202000435
OPENEYE_Name	(8~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-17-acetyl-9-bromo-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2CCC3C4CCC(C4(CC(=O)C3(C2(CCC1=O)C)Br)C)C(=O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3
InChI_3D	1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,21,20,6,9,11,12,7,10,1,8,5,2,3,13,15,14,4,18,16,17,25,24,22,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s5s11;s9;s12s14;s2s10;s4s14s16;s8s13s15;s5;s16;s18;d3;d4;d5;s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;2.6012,1.5123,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;
Duplicates	ChEBI34585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34585.sdf