CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191097_s0 (2533380)

Formula C₂₅H₂₉Br₄N₃O₇

MW 803.14

InChIKey ZKNRYKRVFBEUOU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.29

logP 4.0464

PSA 126.68

MR 163.112

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.03128

PM7_Total_Energy_ev -6973.26972

PM7_Electronic_Energy_ev -72168.77648

PM7_Dipole_Debye 11.44598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 507.15

PM7_COSMO_Volue_cubic_ang 718.46

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.922326224713624

OPENEYE_Name (2~{S})-4-[2,6-dibromo-4-[2-[[(5~{S},6~{R})-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(trimethylammonio)butanoate

SMILES c1c(cc(c(c1Br)OCCC(C(=O)[O-])[N+](C)(C)C)Br)CCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br

Canonical_SMILES COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCc1cc(Br)c(c(c1)Br)OCC[C@H]([N+](C)(C)C)C(=O)O)O

InChI 1/C25H29Br4N3O7/c1-32(2,3)18(24(35)36)6-8-38-20-14(26)9-13(10-15(20)27)5-7-30-23(34)17-12-25(39-31-17)11-16(28)21(37-4)19(29)22(25)33/h9-11,18,22,33H,5-8,12H2,1-4H3,(H-,30,34,35,36)/f/h30H

InChI_3D 1S/C25H29Br4N3O7/c1-32(2,3)18(24(35)36)6-8-38-20-14(26)9-13(10-15(20)27)5-7-30-23(34)17-12-25(39-31-17)11-16(28)21(37-4)19(29)22(25)33/h9-11,18,22,33H,5-8,12H2,1-4H3,(H-,30,34,35,36)/p+1/t18-,22-,25+/m0/s1

AuxInfo 1/2/N:17,18,19,20,21,22,23,24,1,2,7,14,3,5,6,9,11,25,10,4,8,15,12,13,16,36,37,38,39,27,26,28,33,30,29,31,35,34,32/E:(1,2,3)(9,10)(14,15)(26,27)(35,36)/F:m/E:m/CRV:32+1,35-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7s8;d8;;s11;;s11;s10;s7s14s15;;;;;s3;;s21;s22;s13s22;d11;s12s23;s17s18s19s25;s13;d12;d13;s16s26;s15;s4s24;s8s20;s5;s6;s9;s10;s1;s2;s7;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s33;/rC:6.5768,4.8628,0;7.6057,3.4657,0;6.6848,3.8686,0;8.3012,5.0552,0;7.3803,5.4581,0;8.4186,4.0569,0;1.5163,-.869,0;;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;4.3761,1.0992,0;7.7696,8.5172,0;2.6088,.8144,0;1.5163,.8746,0;2.0197,-.0049,0;8.5354,10.618,0;7.6558,9.5107,0;9.6428,9.7384,0;-1.4988,-.8681,0;5.8788,3.2768,0;8.877,7.6375,0;5.0727,2.685,0;8.9908,6.644,0;8.7631,8.631,0;3.575,-.5016,0;4.2666,2.0932,0;8.6493,9.6245,0;7.1743,9.3206,0;5.2916,.697,0;7.3715,7.5999,0;2.617,-.8182,0;1.3439,1.8596,0;9.1047,5.6505,0;-1,-.0014,0;7.2679,6.4518,0;9.3347,3.6561,0;.0094,-1.7362,0;.0082,1.7411,0;6.1187,5.0632,0;7.6597,2.9686,0;1.7655,-1.3025,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9866,1.0444,0;9.0322,10.675,0;8.0387,10.5611,0;8.4785,11.1148,0;7.5988,10.0074,0;7.7127,9.0139,0;7.159,9.4537,0;9.6997,9.2416,0;9.5858,10.2351,0;10.1395,9.7953,0;-1.0654,-1.1175,0;-1.9322,-.6187,0;-1.7482,-1.3015,0;6.1747,2.8738,0;5.5829,3.6799,0;8.3802,7.5806,0;9.3737,7.6945,0;5.3686,2.282,0;4.7768,3.088,0;9.4876,6.701,0;8.4941,6.5871,0;9.2599,8.688,0;3.8088,2.2943,0;1.7273,2.1805,0;

Duplicates CHEMBL5191097_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.sdf

Formula	C₂₅H₂₉Br₄N₃O₇
MW	803.14
InChIKey	ZKNRYKRVFBEUOU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.29
logP	4.0464
PSA	126.68
MR	163.112
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.03128
PM7_Total_Energy_ev	-6973.26972
PM7_Electronic_Energy_ev	-72168.77648
PM7_Dipole_Debye	11.44598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	507.15
PM7_COSMO_Volue_cubic_ang	718.46
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.922326224713624
OPENEYE_Name	(2~{S})-4-[2,6-dibromo-4-[2-[[(5~{S},6~{R})-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]-2-(trimethylammonio)butanoate
SMILES	c1c(cc(c(c1Br)OCCC(C(=O)[O-])[N+](C)(C)C)Br)CCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br
Canonical_SMILES	COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCc1cc(Br)c(c(c1)Br)OCC[C@H]([N+](C)(C)C)C(=O)O)O
InChI	1/C25H29Br4N3O7/c1-32(2,3)18(24(35)36)6-8-38-20-14(26)9-13(10-15(20)27)5-7-30-23(34)17-12-25(39-31-17)11-16(28)21(37-4)19(29)22(25)33/h9-11,18,22,33H,5-8,12H2,1-4H3,(H-,30,34,35,36)/f/h30H
InChI_3D	1S/C25H29Br4N3O7/c1-32(2,3)18(24(35)36)6-8-38-20-14(26)9-13(10-15(20)27)5-7-30-23(34)17-12-25(39-31-17)11-16(28)21(37-4)19(29)22(25)33/h9-11,18,22,33H,5-8,12H2,1-4H3,(H-,30,34,35,36)/p+1/t18-,22-,25+/m0/s1
AuxInfo	1/2/N:17,18,19,20,21,22,23,24,1,2,7,14,3,5,6,9,11,25,10,4,8,15,12,13,16,36,37,38,39,27,26,28,33,30,29,31,35,34,32/E:(1,2,3)(9,10)(14,15)(26,27)(35,36)/F:m/E:m/CRV:32+1,35-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;d7s8;d8;;s11;;s11;s10;s7s14s15;;;;;s3;;s21;s22;s13s22;d11;s12s23;s17s18s19s25;s13;d12;d13;s16s26;s15;s4s24;s8s20;s5;s6;s9;s10;s1;s2;s7;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s33;/rC:6.5768,4.8628,0;7.6057,3.4657,0;6.6848,3.8686,0;8.3012,5.0552,0;7.3803,5.4581,0;8.4186,4.0569,0;1.5163,-.869,0;;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;4.3761,1.0992,0;7.7696,8.5172,0;2.6088,.8144,0;1.5163,.8746,0;2.0197,-.0049,0;8.5354,10.618,0;7.6558,9.5107,0;9.6428,9.7384,0;-1.4988,-.8681,0;5.8788,3.2768,0;8.877,7.6375,0;5.0727,2.685,0;8.9908,6.644,0;8.7631,8.631,0;3.575,-.5016,0;4.2666,2.0932,0;8.6493,9.6245,0;7.1743,9.3206,0;5.2916,.697,0;7.3715,7.5999,0;2.617,-.8182,0;1.3439,1.8596,0;9.1047,5.6505,0;-1,-.0014,0;7.2679,6.4518,0;9.3347,3.6561,0;.0094,-1.7362,0;.0082,1.7411,0;6.1187,5.0632,0;7.6597,2.9686,0;1.7655,-1.3025,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9866,1.0444,0;9.0322,10.675,0;8.0387,10.5611,0;8.4785,11.1148,0;7.5988,10.0074,0;7.7127,9.0139,0;7.159,9.4537,0;9.6997,9.2416,0;9.5858,10.2351,0;10.1395,9.7953,0;-1.0654,-1.1175,0;-1.9322,-.6187,0;-1.7482,-1.3015,0;6.1747,2.8738,0;5.5829,3.6799,0;8.3802,7.5806,0;9.3737,7.6945,0;5.3686,2.282,0;4.7768,3.088,0;9.4876,6.701,0;8.4941,6.5871,0;9.2599,8.688,0;3.8088,2.2943,0;1.7273,2.1805,0;
Duplicates	CHEMBL5191097_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191097_s0.sdf