CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102847_s0_p7 (2956)

Formula C₁₉H₂₅Br₂NO

MW 443.22

InChIKey QPFOXKDUCIFHJD-LFCPXKGDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 2

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 5.4

logP 5.5597

PSA 24.67

MR 109.629

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.39038

PM7_Total_Energy_ev -3595.7753

PM7_Electronic_Energy_ev -30728.93284

PM7_Dipole_Debye 25.44101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.705

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 354.56

PM7_COSMO_Volue_cubic_ang 436.99

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 6.705

PM7_Energy_Gap_ev 5.548

PM7_Global_Hardness_ev 2.774

PM7_Global_Softness_ev 0.3604902667627974

PM7_Chemical_Potential_ev -3.931

PM7_Electronigativity_ev 3.931

PM7_Back_Donation_Energy_ev -0.6935

PM7_Electrophilicity_ev 2.785284967555876

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

SMILES c1c2c(c(c(c1Br)[O-])Br)C3(CC[NH+](C(C2)C3C)CC=C(C)C)C

Canonical_SMILES CC(=CC[N@H+]1CC[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/f/h23h,22H

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/p+1/t12-,15+,19+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+O-BrBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.514,.889,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;;1.5455,-.8888,0;3.61,4.4741,0;4.3796,5.1125,0;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;4.2115,6.0983,0;5.3174,4.7652,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;.2637,1.3218,0;3.1411,4.6477,0;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;3.7186,6.0143,0;4.7044,6.1824,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;

Duplicates CHEMBL102847_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.sdf

Formula	C₁₉H₂₅Br₂NO
MW	443.22
InChIKey	QPFOXKDUCIFHJD-LFCPXKGDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	2
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	5.4
logP	5.5597
PSA	24.67
MR	109.629
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.39038
PM7_Total_Energy_ev	-3595.7753
PM7_Electronic_Energy_ev	-30728.93284
PM7_Dipole_Debye	25.44101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.705
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	354.56
PM7_COSMO_Volue_cubic_ang	436.99
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	6.705
PM7_Energy_Gap_ev	5.548
PM7_Global_Hardness_ev	2.774
PM7_Global_Softness_ev	0.3604902667627974
PM7_Chemical_Potential_ev	-3.931
PM7_Electronigativity_ev	3.931
PM7_Back_Donation_Energy_ev	-0.6935
PM7_Electrophilicity_ev	2.785284967555876
OPENEYE_Name	(1~{S},9~{S},10~{R},13~{S})-3,5-dibromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-olate
SMILES	c1c2c(c(c(c1Br)[O-])Br)C3(CC[NH+](C(C2)C3C)CC=C(C)C)C
Canonical_SMILES	CC(=CC[N@H+]1CC[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/f/h23h,22H
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/p+1/t12-,15+,19+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+O-BrBrHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:.514,.889,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;;1.5455,-.8888,0;3.61,4.4741,0;4.3796,5.1125,0;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;4.2115,6.0983,0;5.3174,4.7652,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;2.0486,-1.753,0;.2637,1.3218,0;3.1411,4.6477,0;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;3.7186,6.0143,0;4.7044,6.1824,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;
Duplicates	CHEMBL102847_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102847_s0_p7.sdf