CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103885_p7_t0 (4003)

Formula C₂₁H₁₉ClN₅

MW 376.87

InChIKey QWZSETMXBZXVDP-FUCJHFKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 1.3552

PSA 47.51

MR 112.195

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.6347

PM7_Total_Energy_ev -4023.12707

PM7_Electronic_Energy_ev -33729.35452

PM7_Dipole_Debye 15.55069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.915

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 386.53

PM7_COSMO_Volue_cubic_ang 447.03

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 11.915

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -8.053

PM7_Electronigativity_ev 8.053

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 8.39601359399275

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

SMILES C#CC[NH+](C)Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl

Canonical_SMILES C#CC[N@H+](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/p+1/fC21H19ClN5/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.794,6.5907,0;.4872,5.6389,0;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;-1.0783,4.0422,0;.1803,4.6871,0;.8252,3.4285,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.1265,3.7354,0;-.733,-.6802,0;.9474,7.0665,0;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;-1.2317,3.5664,0;-.9249,4.5181,0;-1.5542,4.1957,0;.6562,4.5337,0;-.2956,4.8406,0;.6718,2.9527,0;.9787,3.9044,0;-.2799,3.2595,0;

Duplicates CHEMBL103885_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.sdf

Formula	C₂₁H₁₉ClN₅
MW	376.87
InChIKey	QWZSETMXBZXVDP-FUCJHFKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	1.3552
PSA	47.51
MR	112.195
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.6347
PM7_Total_Energy_ev	-4023.12707
PM7_Electronic_Energy_ev	-33729.35452
PM7_Dipole_Debye	15.55069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.915
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	386.53
PM7_COSMO_Volue_cubic_ang	447.03
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	11.915
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-8.053
PM7_Electronigativity_ev	8.053
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	8.39601359399275
OPENEYE_Name	(~{R})-(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
Canonical_SMILES	C#CC[N@H+](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/p+1/fC21H19ClN5/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.794,6.5907,0;.4872,5.6389,0;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;-1.0783,4.0422,0;.1803,4.6871,0;.8252,3.4285,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.1265,3.7354,0;-.733,-.6802,0;.9474,7.0665,0;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;-1.2317,3.5664,0;-.9249,4.5181,0;-1.5542,4.1957,0;.6562,4.5337,0;-.2956,4.8406,0;.6718,2.9527,0;.9787,3.9044,0;-.2799,3.2595,0;
Duplicates	CHEMBL103885_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103885_p7_t0.sdf