CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102847_s0_p0 (2955)

Formula C₁₉H₂₅Br₂NO

MW 443.22

InChIKey QPFOXKDUCIFHJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 4.86

logP 5.3455

PSA 23.47

MR 108.666

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.84852

PM7_Total_Energy_ev -3597.44465

PM7_Electronic_Energy_ev -30564.52003

PM7_Dipole_Debye 3.24124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 352.2

PM7_COSMO_Volue_cubic_ang 432.37

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.5476712128592305

OPENEYE_Name (1~{S},9~{S},10~{R},13~{S})-3,5-dibromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

SMILES c1c2c(c(c(c1Br)O)Br)C3(CCN(C(C2)C3C)CC=C(C)C)C

Canonical_SMILES CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2c(Br)c(c(c1)Br)O)C)C)C

InChI 1/C19H25Br2NO/c1-11(2)5-7-22-8-6-19(4)12(3)15(22)10-13-9-14(20)18(23)17(21)16(13)19/h5,9,12,15,23H,6-8,10H2,1-4H3

InChI_3D 1S/C19H25Br2NO/c1-11(2)5-7-22-8-6-19(4)12(3)15(22)10-13-9-14(20)18(23)17(21)16(13)19/h5,9,12,15,23H,6-8,10H2,1-4H3/t12-,15+,19+/m1/s1

AuxInfo 1/0/N:15,16,17,18,7,10,19,11,1,9,8,12,2,5,13,3,6,4,14,22,23,20,21/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;d7;s2;;s10;;s9s12;s3s10s12;s8;s8;s12;s14;s7;s11s13s19;s4;s5;s6;s1;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:.514,.889,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;;1.5455,-.8888,0;5.456,4.1397,0;4.9592,5.0076,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;3.9592,5.0112,0;5.4624,5.8717,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;.2637,1.3218,0;5.956,4.1379,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;3.9574,4.5112,0;3.4592,5.0131,0;3.9611,5.5112,0;5.0303,6.1233,0;5.8945,5.6201,0;5.714,6.3038,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;

Duplicates CHEMBL102847_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.sdf

Formula	C₁₉H₂₅Br₂NO
MW	443.22
InChIKey	QPFOXKDUCIFHJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	4.86
logP	5.3455
PSA	23.47
MR	108.666
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.84852
PM7_Total_Energy_ev	-3597.44465
PM7_Electronic_Energy_ev	-30564.52003
PM7_Dipole_Debye	3.24124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	352.2
PM7_COSMO_Volue_cubic_ang	432.37
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.5476712128592305
OPENEYE_Name	(1~{S},9~{S},10~{R},13~{S})-3,5-dibromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
SMILES	c1c2c(c(c(c1Br)O)Br)C3(CCN(C(C2)C3C)CC=C(C)C)C
Canonical_SMILES	CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2c(Br)c(c(c1)Br)O)C)C)C
InChI	1/C19H25Br2NO/c1-11(2)5-7-22-8-6-19(4)12(3)15(22)10-13-9-14(20)18(23)17(21)16(13)19/h5,9,12,15,23H,6-8,10H2,1-4H3
InChI_3D	1S/C19H25Br2NO/c1-11(2)5-7-22-8-6-19(4)12(3)15(22)10-13-9-14(20)18(23)17(21)16(13)19/h5,9,12,15,23H,6-8,10H2,1-4H3/t12-,15+,19+/m1/s1
AuxInfo	1/0/N:15,16,17,18,7,10,19,11,1,9,8,12,2,5,13,3,6,4,14,22,23,20,21/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;d7;s2;;s10;;s9s12;s3s10s12;s8;s8;s12;s14;s7;s11s13s19;s4;s5;s6;s1;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:.514,.889,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;;1.5455,-.8888,0;5.456,4.1397,0;4.9592,5.0076,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;3.9592,5.0112,0;5.4624,5.8717,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;.2637,1.3218,0;5.956,4.1379,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;3.9574,4.5112,0;3.4592,5.0131,0;3.9611,5.5112,0;5.0303,6.1233,0;5.8945,5.6201,0;5.714,6.3038,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
Duplicates	CHEMBL102847_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p0.sdf