CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103885_p0_t0 (4002)

Formula C₂₁H₁₈ClN₅

MW 375.86

InChIKey QWZSETMXBZXVDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 2.7723

PSA 46.31

MR 110.937

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.04758

PM7_Total_Energy_ev -4015.83176

PM7_Electronic_Energy_ev -33360.61587

PM7_Dipole_Debye 8.1656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 379.52

PM7_COSMO_Volue_cubic_ang 440.35

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.569101243975511

OPENEYE_Name ~{N}-[(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]-~{N}-methyl-prop-2-yn-1-amine

SMILES C#CCN(C)Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl

Canonical_SMILES C#CCN(Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)C

InChI 1/C21H18ClN5/c1-3-11-26(2)14-20-25-24-19-13-23-21(15-7-5-4-6-8-15)17-12-16(22)9-10-18(17)27(19)20/h1,4-10,12H,11,13-14H2,2H3

InChI_3D 1S/C21H18ClN5/c1-3-11-26(2)14-20-25-24-19-13-23-21(15-7-5-4-6-8-15)17-12-16(22)9-10-18(17)27(19)20/h1,4-10,12H,11,13-14H2,2H3

AuxInfo 1/0/N:1,19,2,3,4,5,6,7,9,8,20,10,18,21,11,14,12,13,15,16,17,27,24,22,23,26,25/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;;d6s7;s10;s8d12;s9d10;;;s11s12;s15;;s2;s16;d15;d16s22;d17s18;s13s15s16;s19s20s21;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-3.0652,1.953,0;-2.3236,2.6239,0;2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;-1.0505,4.9432,0;-1.582,3.2947,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.8403,3.9655,0;-.733,-.6802,0;-3.436,1.6176,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.5616,5.0483,0;-1.5393,4.8381,0;-1.1556,5.432,0;-1.2465,2.9239,0;-1.9174,3.6655,0;-.042,3.1828,0;.2648,4.1346,0;

Duplicates CHEMBL103885_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.sdf

Formula	C₂₁H₁₈ClN₅
MW	375.86
InChIKey	QWZSETMXBZXVDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	2.7723
PSA	46.31
MR	110.937
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.04758
PM7_Total_Energy_ev	-4015.83176
PM7_Electronic_Energy_ev	-33360.61587
PM7_Dipole_Debye	8.1656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	379.52
PM7_COSMO_Volue_cubic_ang	440.35
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.569101243975511
OPENEYE_Name	~{N}-[(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]-~{N}-methyl-prop-2-yn-1-amine
SMILES	C#CCN(C)Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
Canonical_SMILES	C#CCN(Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)C
InChI	1/C21H18ClN5/c1-3-11-26(2)14-20-25-24-19-13-23-21(15-7-5-4-6-8-15)17-12-16(22)9-10-18(17)27(19)20/h1,4-10,12H,11,13-14H2,2H3
InChI_3D	1S/C21H18ClN5/c1-3-11-26(2)14-20-25-24-19-13-23-21(15-7-5-4-6-8-15)17-12-16(22)9-10-18(17)27(19)20/h1,4-10,12H,11,13-14H2,2H3
AuxInfo	1/0/N:1,19,2,3,4,5,6,7,9,8,20,10,18,21,11,14,12,13,15,16,17,27,24,22,23,26,25/E:(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;d8;;d6s7;s10;s8d12;s9d10;;;s11s12;s15;;s2;s16;d15;d16s22;d17s18;s13s15s16;s19s20s21;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-3.0652,1.953,0;-2.3236,2.6239,0;2.6239,-3.8037,0;1.7542,-3.31,0;3.4892,-3.3024,0;1.7498,-2.3048,0;3.4848,-2.2972,0;.513,1.6623,0;-.2249,.9801,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;-1.0505,4.9432,0;-1.582,3.2947,0;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.8403,3.9655,0;-.733,-.6802,0;-3.436,1.6176,0;2.6261,-4.3037,0;1.3227,-3.5625,0;3.9229,-3.5511,0;1.315,-2.058,0;3.9174,-2.0466,0;.402,2.1498,0;-.7026,1.1276,0;1.0749,-.7852,0;4.0403,1.7722,0;4.1829,1.1658,0;-.5616,5.0483,0;-1.5393,4.8381,0;-1.1556,5.432,0;-1.2465,2.9239,0;-1.9174,3.6655,0;-.042,3.1828,0;.2648,4.1346,0;
Duplicates	CHEMBL103885_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p0_t0.sdf