CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195168_p7_t0 (108364)

Formula C₁₅H₁₈Br₂N₅O₃

MW 476.15

InChIKey HHMSDZNHWNYHBV-SUFOVTJGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.4434

PSA 128.52

MR 101.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.56859

PM7_Total_Energy_ev -4338.82468

PM7_Electronic_Energy_ev -35423.24084

PM7_Dipole_Debye 11.27756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.313

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 339.49

PM7_COSMO_Volue_cubic_ang 441.4

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 12.313

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -8.01

PM7_Electronigativity_ev 8.01

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 7.455275389263305

OPENEYE_Name (2~{E})-~{N}-[2-(2-amino-1~{H}-imidazol-3-ium-5-yl)ethyl]-3-(3,5-dibromo-4-methoxy-phenyl)-2-hydroxyimino-propanamide

SMILES c1c(cc(c(c1Br)OC)Br)CC(=NO)C(=O)NCCc2c[nH+]c([nH]2)N

Canonical_SMILES O/N=C(/C(=O)NCCc1c[nH]c([nH]1)N)Cc1cc(Br)c(c(c1)Br)OC

InChI 1/C15H17Br2N5O3/c1-25-13-10(16)4-8(5-11(13)17)6-12(22-24)14(23)19-3-2-9-7-20-15(18)21-9/h4-5,7,24H,2-3,6H2,1H3,(H,19,23)(H3,18,20,21)/p+1/fC15H18Br2N5O3/h19-21H,18H2/q+1

InChI_3D 1S/C15H18Br2N5O3/c1-25-13-10(16)4-8(5-11(13)17)6-12(22-24)14(23)19-3-2-9-7-20-15(18)21-9/h4-5,7,20-21,24H,2-3,6,18H2,1H3,(H,19,23)/b22-12+

AuxInfo 1/1/N:12,14,15,1,2,13,3,4,8,6,7,10,5,11,9,24,25,19,20,16,18,17,21,22,23/E:(4,5)(10,11)(16,17)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+NNNNOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3;;;s10;;s4s10;s8;s14;s3d9;w10;s8s9;s9;s11s15;d11;s17;s5s12;s6;s7;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s22;s16;/rC:-6.133,-.8001,0;-7.2964,.4871,0;;-6.3399,.1783,0;-7.8295,-1.1639,0;-6.873,-1.4728,0;-8.0461,-.1824,0;-.3065,.9519,0;1.3131,.9519,0;-4.8541,1.5171,0;-3.9029,1.2084,0;-9.522,-1.5322,0;-5.597,.8477,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-5.0624,2.4952,0;.5007,1.5426,0;2.2646,1.2597,0;-3.16,1.8779,0;-3.6946,.2304,0;-6.0136,2.8038,0;-8.5695,-1.8366,0;-6.6619,-2.4503,0;-8.9978,.1249,0;-5.6572,-.9538,0;-7.3998,.9763,0;-.2944,-.4041,0;-9.3698,-1.0559,0;-9.6742,-2.0084,0;-9.9983,-1.3799,0;-5.9317,1.2191,0;-5.2623,.4762,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2642,2.3669,0;-6.1177,3.2928,0;1.2948,-.4048,0;

Duplicates ChEBI195168_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.sdf

Formula	C₁₅H₁₈Br₂N₅O₃
MW	476.15
InChIKey	HHMSDZNHWNYHBV-SUFOVTJGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.4434
PSA	128.52
MR	101.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.56859
PM7_Total_Energy_ev	-4338.82468
PM7_Electronic_Energy_ev	-35423.24084
PM7_Dipole_Debye	11.27756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.313
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	339.49
PM7_COSMO_Volue_cubic_ang	441.4
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	12.313
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-8.01
PM7_Electronigativity_ev	8.01
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	7.455275389263305
OPENEYE_Name	(2~{E})-~{N}-[2-(2-amino-1~{H}-imidazol-3-ium-5-yl)ethyl]-3-(3,5-dibromo-4-methoxy-phenyl)-2-hydroxyimino-propanamide
SMILES	c1c(cc(c(c1Br)OC)Br)CC(=NO)C(=O)NCCc2c[nH+]c([nH]2)N
Canonical_SMILES	O/N=C(/C(=O)NCCc1c[nH]c([nH]1)N)Cc1cc(Br)c(c(c1)Br)OC
InChI	1/C15H17Br2N5O3/c1-25-13-10(16)4-8(5-11(13)17)6-12(22-24)14(23)19-3-2-9-7-20-15(18)21-9/h4-5,7,24H,2-3,6H2,1H3,(H,19,23)(H3,18,20,21)/p+1/fC15H18Br2N5O3/h19-21H,18H2/q+1
InChI_3D	1S/C15H18Br2N5O3/c1-25-13-10(16)4-8(5-11(13)17)6-12(22-24)14(23)19-3-2-9-7-20-15(18)21-9/h4-5,7,20-21,24H,2-3,6,18H2,1H3,(H,19,23)/b22-12+
AuxInfo	1/1/N:12,14,15,1,2,13,3,4,8,6,7,10,5,11,9,24,25,19,20,16,18,17,21,22,23/E:(4,5)(10,11)(16,17)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+NNNNOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;d3;;;s10;;s4s10;s8;s14;s3d9;w10;s8s9;s9;s11s15;d11;s17;s5s12;s6;s7;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s19;s20;s22;s16;/rC:-6.133,-.8001,0;-7.2964,.4871,0;;-6.3399,.1783,0;-7.8295,-1.1639,0;-6.873,-1.4728,0;-8.0461,-.1824,0;-.3065,.9519,0;1.3131,.9519,0;-4.8541,1.5171,0;-3.9029,1.2084,0;-9.522,-1.5322,0;-5.597,.8477,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-5.0624,2.4952,0;.5007,1.5426,0;2.2646,1.2597,0;-3.16,1.8779,0;-3.6946,.2304,0;-6.0136,2.8038,0;-8.5695,-1.8366,0;-6.6619,-2.4503,0;-8.9978,.1249,0;-5.6572,-.9538,0;-7.3998,.9763,0;-.2944,-.4041,0;-9.3698,-1.0559,0;-9.6742,-2.0084,0;-9.9983,-1.3799,0;-5.9317,1.2191,0;-5.2623,.4762,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;-3.2642,2.3669,0;-6.1177,3.2928,0;1.2948,-.4048,0;
Duplicates	ChEBI195168_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195168_p7_t0.sdf