CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198277_t1 (2541192)

Formula C₂₅H₂₀BrFN₆OS

MW 551.44

InChIKey PWOHKFZGQDUEFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 4.7537

PSA 101.57

MR 144.167

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.17645

PM7_Total_Energy_ev -5612.12771

PM7_Electronic_Energy_ev -51972.79053

PM7_Dipole_Debye 8.72543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 444.63

PM7_COSMO_Volue_cubic_ang 581.54

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.4625535423707596

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

SMILES c1ccc(cc1)n2c(nnn2)SCCCN3c4ccc(cc4C(N=CC3=O)c5ccccc5Br)F

Canonical_SMILES Fc1ccc2c(c1)[C@H](N=CC(=O)N2CCCSc1nnnn1c1ccccc1)c1ccccc1Br

InChI 1/C25H20BrFN6OS/c26-21-10-5-4-9-19(21)24-20-15-17(27)11-12-22(20)32(23(34)16-28-24)13-6-14-35-25-29-30-31-33(25)18-7-2-1-3-8-18/h1-5,7-12,15-16,24H,6,13-14H2

InChI_3D 1S/C25H20BrFN6OS/c26-21-10-5-4-9-19(21)24-20-15-17(27)11-12-22(20)32(23(34)16-28-24)13-6-14-35-25-29-30-31-33(25)18-7-2-1-3-8-18/h1-5,7-12,15-16,24H,6,13-14H2/t24-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,23,7,8,6,11,10,9,24,25,12,22,17,15,13,14,18,16,21,20,19,35,33,29,26,27,28,31,30,32,34/E:(2,3)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;;d6;s12;d7s8;s9d14;s10d12;d11s13;;s13s14;;s21;;s23;s23;d19;s26;d27;s20d22;s15s19s28;s16s21s24;d21;s17;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s23;s23;s24;s24;s25;s25;/rC:-2.3762,8.3487,0;4.8577,-1.4112,0;-1.662,9.0488,0;-2.1326,7.3788,0;4.5078,-2.348,0;4.2258,-.6361,0;-.6945,8.7761,0;-1.1651,7.1061,0;.5003,1.6662,0;-.2322,.9784,0;3.516,-2.5114,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;-.4411,7.8034,0;1.4584,1.3796,0;;2.874,-1.7379,0;.8697,6.5943,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.1964,3.9688,0;1.6379,3.0716,0;.7549,4.8661,0;1.8691,6.6296,0;2.1422,7.5932,0;1.3115,8.1527,0;3.5069,.4226,0;.5214,7.5322,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3134,5.7634,0;1.8873,-1.9004,0;-2.8574,8.4843,0;5.3511,-1.3299,0;-1.7859,9.5332,0;-2.4912,7.0304,0;4.8254,-2.7342,0;4.4028,-.1684,0;-.3375,9.1261,0;-1.0434,6.6212,0;.3855,2.1528,0;-.711,1.1223,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;.7478,3.7481,0;1.645,4.1896,0;2.0865,3.2923,0;1.1893,2.8508,0;.3063,4.6453,0;1.2035,5.0868,0;

Duplicates CHEMBL5198277_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.sdf

Formula	C₂₅H₂₀BrFN₆OS
MW	551.44
InChIKey	PWOHKFZGQDUEFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	4.7537
PSA	101.57
MR	144.167
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.17645
PM7_Total_Energy_ev	-5612.12771
PM7_Electronic_Energy_ev	-51972.79053
PM7_Dipole_Debye	8.72543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	444.63
PM7_COSMO_Volue_cubic_ang	581.54
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.4625535423707596
OPENEYE_Name	(5~{S})-5-(2-bromophenyl)-7-fluoro-1-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)n2c(nnn2)SCCCN3c4ccc(cc4C(N=CC3=O)c5ccccc5Br)F
Canonical_SMILES	Fc1ccc2c(c1)[C@H](N=CC(=O)N2CCCSc1nnnn1c1ccccc1)c1ccccc1Br
InChI	1/C25H20BrFN6OS/c26-21-10-5-4-9-19(21)24-20-15-17(27)11-12-22(20)32(23(34)16-28-24)13-6-14-35-25-29-30-31-33(25)18-7-2-1-3-8-18/h1-5,7-12,15-16,24H,6,13-14H2
InChI_3D	1S/C25H20BrFN6OS/c26-21-10-5-4-9-19(21)24-20-15-17(27)11-12-22(20)32(23(34)16-28-24)13-6-14-35-25-29-30-31-33(25)18-7-2-1-3-8-18/h1-5,7-12,15-16,24H,6,13-14H2/t24-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,23,7,8,6,11,10,9,24,25,12,22,17,15,13,14,18,16,21,20,19,35,33,29,26,27,28,31,30,32,34/E:(2,3)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFSBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;d9;s5;;d6;s12;d7s8;s9d14;s10d12;d11s13;;s13s14;;s21;;s23;s23;d19;s26;d27;s20d22;s15s19s28;s16s21s24;d21;s17;s19s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s23;s23;s24;s24;s25;s25;/rC:-2.3762,8.3487,0;4.8577,-1.4112,0;-1.662,9.0488,0;-2.1326,7.3788,0;4.5078,-2.348,0;4.2258,-.6361,0;-.6945,8.7761,0;-1.1651,7.1061,0;.5003,1.6662,0;-.2322,.9784,0;3.516,-2.5114,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;-.4411,7.8034,0;1.4584,1.3796,0;;2.874,-1.7379,0;.8697,6.5943,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.1964,3.9688,0;1.6379,3.0716,0;.7549,4.8661,0;1.8691,6.6296,0;2.1422,7.5932,0;1.3115,8.1527,0;3.5069,.4226,0;.5214,7.5322,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3134,5.7634,0;1.8873,-1.9004,0;-2.8574,8.4843,0;5.3511,-1.3299,0;-1.7859,9.5332,0;-2.4912,7.0304,0;4.8254,-2.7342,0;4.4028,-.1684,0;-.3375,9.1261,0;-1.0434,6.6212,0;.3855,2.1528,0;-.711,1.1223,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;.7478,3.7481,0;1.645,4.1896,0;2.0865,3.2923,0;1.1893,2.8508,0;.3063,4.6453,0;1.2035,5.0868,0;
Duplicates	CHEMBL5198277_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198277_t1.sdf