CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187996_s0_t0 (2529935)

Formula C₂₂H₂₄Br₄N₄O₈

MW 792.07

InChIKey RMTUXZXKAYYOQN-QOZITQDENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.14

logP 4.069

PSA 173.96

MR 152.889

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.57539

PM7_Total_Energy_ev -7019.90462

PM7_Electronic_Energy_ev -62865.78847

PM7_Dipole_Debye 5.13976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 545.06

PM7_COSMO_Volue_cubic_ang 671.9

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.2965430970380467

OPENEYE_Name (4~{R},5~{R})-7,9-dibromo-~{N}-[3-[2,6-dibromo-4-[(1~{S})-1-hydroxy-2-ureido-ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

SMILES c1c(cc(c(c1Br)OCCCNC(=O)C2=NOC3(C2O)CC(=C(C(=CO3)Br)OC)Br)Br)C(CNC(=O)N)O

Canonical_SMILES COC1=C(Br)C[C@@]2(OC=C1Br)ON=C([C@H]2O)C(=O)NCCCOc1c(Br)cc(cc1Br)[C@@H](CNC(=O)N)O

InChI 1/C22H24Br4N4O8/c1-35-17-13(25)7-22(37-9-14(17)26)19(32)16(30-38-22)20(33)28-3-2-4-36-18-11(23)5-10(6-12(18)24)15(31)8-29-21(27)34/h5-6,9,15,19,31-32H,2-4,7-8H2,1H3,(H,28,33)(H3,27,29,34)/f/h28-29H,27H2

InChI_3D 1S/C22H24Br4N4O8/c1-35-17-13(25)7-22(37-9-14(17)26)19(32)16(30-38-22)20(33)28-3-2-4-36-18-11(23)5-10(6-12(18)24)15(31)8-29-21(27)34/h5-6,9,15,19,31-32H,2-4,7-8H2,1H3,(H,28,33)(H3,27,29,34)/t15-,19-,22-/m1/s1

AuxInfo 1/1/N:17,18,19,21,1,2,14,20,7,3,5,6,10,9,22,11,8,4,15,12,13,16,35,36,38,37,24,25,26,23,32,31,27,28,34,33,29,30/E:(5,6)(11,12)(23,24)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7s8;d8;;s11;;s10;s11;s14s15;;;s18;;s18;s3s20;d11;s13;s12s19;s13s20;d12;d13;s7s16;s16s23;s15;s22;s4s21;s8s17;s5;s6;s9;s10;s1;s2;s7;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s31;s32;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.1281,9.5143,0;2.2789,11.1036,0;3.0862,10.5134,0;1.3142,10.8404,0;.8852,7.5027,0;.8823,6.5027,0;-3.4619,-2.0063,0;.9185,9.922,0;1.6959,8.0881,0;1.3897,9.04,0;1.6995,12.7358,0;1.7409,4.0001,0;1.7438,5.0001,0;-2.5981,-.505,0;1.7379,3.0001,0;-1.7328,-.0038,0;.0779,8.0928,0;-4.3272,-2.5075,0;1.7468,6.0001,0;-3.4634,-1.0063,0;.0148,6.0052,0;-2.5952,-2.505,0;2.3731,8.8586,0;.3897,9.043,0;2.6107,8.4921,0;-1.2315,-.8691,0;1.735,2.0001,0;2.4604,12.087,0;1.7328,-.0038,0;0,3.0104,0;3.9682,10.9847,0;.6585,11.5954,0;0,-.5,0;-1.3012,1.7514,0;3.5873,9.3164,0;.541,9.5942,0;.5148,10.2171,0;1.9447,7.6543,0;1.3751,12.3554,0;2.0239,13.1163,0;1.319,13.0602,0;2.2409,3.9987,0;1.2409,4.0016,0;2.2438,4.9987,0;1.2438,5.0016,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.9834,.4289,0;-4.3265,-3.0075,0;-4.7606,-2.2582,0;2.1805,6.2488,0;-3.8968,-.7569,0;3.0143,8.197,0;-1.4809,-1.3024,0;

Duplicates CHEMBL5187996_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.sdf

Formula	C₂₂H₂₄Br₄N₄O₈
MW	792.07
InChIKey	RMTUXZXKAYYOQN-QOZITQDENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.14
logP	4.069
PSA	173.96
MR	152.889
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.57539
PM7_Total_Energy_ev	-7019.90462
PM7_Electronic_Energy_ev	-62865.78847
PM7_Dipole_Debye	5.13976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	545.06
PM7_COSMO_Volue_cubic_ang	671.9
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.2965430970380467
OPENEYE_Name	(4~{R},5~{R})-7,9-dibromo-~{N}-[3-[2,6-dibromo-4-[(1~{S})-1-hydroxy-2-ureido-ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
SMILES	c1c(cc(c(c1Br)OCCCNC(=O)C2=NOC3(C2O)CC(=C(C(=CO3)Br)OC)Br)Br)C(CNC(=O)N)O
Canonical_SMILES	COC1=C(Br)C[C@@]2(OC=C1Br)ON=C([C@H]2O)C(=O)NCCCOc1c(Br)cc(cc1Br)[C@@H](CNC(=O)N)O
InChI	1/C22H24Br4N4O8/c1-35-17-13(25)7-22(37-9-14(17)26)19(32)16(30-38-22)20(33)28-3-2-4-36-18-11(23)5-10(6-12(18)24)15(31)8-29-21(27)34/h5-6,9,15,19,31-32H,2-4,7-8H2,1H3,(H,28,33)(H3,27,29,34)/f/h28-29H,27H2
InChI_3D	1S/C22H24Br4N4O8/c1-35-17-13(25)7-22(37-9-14(17)26)19(32)16(30-38-22)20(33)28-3-2-4-36-18-11(23)5-10(6-12(18)24)15(31)8-29-21(27)34/h5-6,9,15,19,31-32H,2-4,7-8H2,1H3,(H,28,33)(H3,27,29,34)/t15-,19-,22-/m1/s1
AuxInfo	1/1/N:17,18,19,21,1,2,14,20,7,3,5,6,10,9,22,11,8,4,15,12,13,16,35,36,38,37,24,25,26,23,32,31,27,28,34,33,29,30/E:(5,6)(11,12)(23,24)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7s8;d8;;s11;;s10;s11;s14s15;;;s18;;s18;s3s20;d11;s13;s12s19;s13s20;d12;d13;s7s16;s16s23;s15;s22;s4s21;s8s17;s5;s6;s9;s10;s1;s2;s7;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;s31;s32;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.1281,9.5143,0;2.2789,11.1036,0;3.0862,10.5134,0;1.3142,10.8404,0;.8852,7.5027,0;.8823,6.5027,0;-3.4619,-2.0063,0;.9185,9.922,0;1.6959,8.0881,0;1.3897,9.04,0;1.6995,12.7358,0;1.7409,4.0001,0;1.7438,5.0001,0;-2.5981,-.505,0;1.7379,3.0001,0;-1.7328,-.0038,0;.0779,8.0928,0;-4.3272,-2.5075,0;1.7468,6.0001,0;-3.4634,-1.0063,0;.0148,6.0052,0;-2.5952,-2.505,0;2.3731,8.8586,0;.3897,9.043,0;2.6107,8.4921,0;-1.2315,-.8691,0;1.735,2.0001,0;2.4604,12.087,0;1.7328,-.0038,0;0,3.0104,0;3.9682,10.9847,0;.6585,11.5954,0;0,-.5,0;-1.3012,1.7514,0;3.5873,9.3164,0;.541,9.5942,0;.5148,10.2171,0;1.9447,7.6543,0;1.3751,12.3554,0;2.0239,13.1163,0;1.319,13.0602,0;2.2409,3.9987,0;1.2409,4.0016,0;2.2438,4.9987,0;1.2438,5.0016,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.9834,.4289,0;-4.3265,-3.0075,0;-4.7606,-2.2582,0;2.1805,6.2488,0;-3.8968,-.7569,0;3.0143,8.197,0;-1.4809,-1.3024,0;
Duplicates	CHEMBL5187996_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187996_s0_t0.sdf