CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190897_t1 (2533159)

Formula C₂₆H₂₂BrFN₆O₂S

MW 581.46

InChIKey XUOQXOJKTUZPGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 4.7623

PSA 110.8

MR 150.659

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.94042

PM7_Total_Energy_ev -6057.05193

PM7_Electronic_Energy_ev -57311.98588

PM7_Dipole_Debye 10.28328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 471.05

PM7_COSMO_Volue_cubic_ang 617.31

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.4314254264055593

OPENEYE_Name (5~{S})-5-(2-bromophenyl)-7-fluoro-1-[3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropyl]-5~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CCCSc4nnnn4c5ccc(cc5)OC)F)Br

Canonical_SMILES COc1ccc(cc1)n1nnnc1SCCCN1C(=O)C=N[C@@H](c2c1ccc(c2)F)c1ccccc1Br

InChI 1/C26H22BrFN6O2S/c1-36-19-10-8-18(9-11-19)34-26(30-31-32-34)37-14-4-13-33-23-12-7-17(28)15-21(23)25(29-16-24(33)35)20-5-2-3-6-22(20)27/h2-3,5-12,15-16,25H,4,13-14H2,1H3

InChI_3D 1S/C26H22BrFN6O2S/c1-36-19-10-8-18(9-11-19)34-26(30-31-32-34)37-14-4-13-33-23-12-7-17(28)15-21(23)25(29-16-24(33)35)20-5-2-3-6-22(20)27/h2-3,5-12,15-16,25H,4,13-14H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:23,1,2,24,3,10,9,4,5,7,8,6,25,26,11,22,17,14,16,12,13,18,15,21,20,19,37,35,30,27,28,29,32,31,33,34,36/E:(8,9)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;;d3;s11;s4d5;s6d13;s7d8;s9d11;d10s12;;s12s13;;s21;;;s24;s24;d19;s27;d28;s20d22;s14s19s29;s15s21s25;d21;s16s23;s17;s19s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;4.2795,7.0833,0;3.6334,5.4731,0;.5003,1.6662,0;5.2124,6.709,0;4.5663,5.0988,0;-.2322,.9784,0;3.516,-2.5114,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;3.4948,6.4635,0;1.4584,1.3796,0;5.3606,5.7148,0;;2.874,-1.7379,0;1.7185,6.3054,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;7.0752,5.96,0;1.1964,3.9688,0;1.6379,3.0716,0;.7549,4.8661,0;.9482,6.9431,0;1.3197,7.8732,0;2.3194,7.8096,0;3.5069,.4226,0;2.5667,6.8359,0;2.0794,2.1743,0;3.5119,3.0868,0;6.2886,5.3424,0;-.7278,-.6857,0;1.6522,5.3076,0;1.8873,-1.9004,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;4.208,7.5782,0;3.2397,5.1649,0;.3855,2.1528,0;5.6048,7.0189,0;4.6356,4.6036,0;-.711,1.1223,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;6.7664,6.3532,0;7.3839,5.5667,0;7.4684,6.2687,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;.5342,5.3147,0;.3063,4.6453,0;

Duplicates CHEMBL5190897_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.sdf

Formula	C₂₆H₂₂BrFN₆O₂S
MW	581.46
InChIKey	XUOQXOJKTUZPGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	4.7623
PSA	110.8
MR	150.659
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.94042
PM7_Total_Energy_ev	-6057.05193
PM7_Electronic_Energy_ev	-57311.98588
PM7_Dipole_Debye	10.28328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	471.05
PM7_COSMO_Volue_cubic_ang	617.31
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.4314254264055593
OPENEYE_Name	(5~{S})-5-(2-bromophenyl)-7-fluoro-1-[3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropyl]-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CCCSc4nnnn4c5ccc(cc5)OC)F)Br
Canonical_SMILES	COc1ccc(cc1)n1nnnc1SCCCN1C(=O)C=N[C@@H](c2c1ccc(c2)F)c1ccccc1Br
InChI	1/C26H22BrFN6O2S/c1-36-19-10-8-18(9-11-19)34-26(30-31-32-34)37-14-4-13-33-23-12-7-17(28)15-21(23)25(29-16-24(33)35)20-5-2-3-6-22(20)27/h2-3,5-12,15-16,25H,4,13-14H2,1H3
InChI_3D	1S/C26H22BrFN6O2S/c1-36-19-10-8-18(9-11-19)34-26(30-31-32-34)37-14-4-13-33-23-12-7-17(28)15-21(23)25(29-16-24(33)35)20-5-2-3-6-22(20)27/h2-3,5-12,15-16,25H,4,13-14H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:23,1,2,24,3,10,9,4,5,7,8,6,25,26,11,22,17,14,16,12,13,18,15,21,20,19,37,35,30,27,28,29,32,31,33,34,36/E:(8,9)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;;d3;s11;s4d5;s6d13;s7d8;s9d11;d10s12;;s12s13;;s21;;;s24;s24;d19;s27;d28;s20d22;s14s19s29;s15s21s25;d21;s16s23;s17;s19s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;4.2795,7.0833,0;3.6334,5.4731,0;.5003,1.6662,0;5.2124,6.709,0;4.5663,5.0988,0;-.2322,.9784,0;3.516,-2.5114,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;3.4948,6.4635,0;1.4584,1.3796,0;5.3606,5.7148,0;;2.874,-1.7379,0;1.7185,6.3054,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;7.0752,5.96,0;1.1964,3.9688,0;1.6379,3.0716,0;.7549,4.8661,0;.9482,6.9431,0;1.3197,7.8732,0;2.3194,7.8096,0;3.5069,.4226,0;2.5667,6.8359,0;2.0794,2.1743,0;3.5119,3.0868,0;6.2886,5.3424,0;-.7278,-.6857,0;1.6522,5.3076,0;1.8873,-1.9004,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;4.208,7.5782,0;3.2397,5.1649,0;.3855,2.1528,0;5.6048,7.0189,0;4.6356,4.6036,0;-.711,1.1223,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;6.7664,6.3532,0;7.3839,5.5667,0;7.4684,6.2687,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;.5342,5.3147,0;.3063,4.6453,0;
Duplicates	CHEMBL5190897_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190897_t1.sdf