CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00546_p7_t0 (584)

Formula C₁₉H₁₉ClN₅

MW 352.85

InChIKey GJSLOMWRLALDCT-OORIWAHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

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 3.93

logP 1.3518

PSA 47.51

MR 104.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.18022

PM7_Total_Energy_ev -3779.15121

PM7_Electronic_Energy_ev -30981.82172

PM7_Dipole_Debye 16.53022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.946

PM7_LUMO_Energy_ev -4.212

PM7_COSMO_Area_square_ang 359.2

PM7_COSMO_Volue_cubic_ang 412.74

PM7_Electron_Affinity_ev 4.212

PM7_Ionization_Energy_ev 11.946

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -8.079

PM7_Electronigativity_ev 8.079

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 8.43938983708301

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

SMILES c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)C

InChI 1/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3/p+1/fC19H19ClN5/h24H/q+1

InChI_3D 1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,7,6,8,16,19,9,12,10,11,13,14,15,25,22,20,21,24,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;;;s14;d13;d14s20;d15s16;s11s13s14;s17s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC: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;.1803,4.6871,0;-1.0783,4.0422,0;.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;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;-.2956,4.8406,0;.6562,4.5337,0;.3337,5.163,0;-.9249,4.5181,0;-1.2317,3.5664,0;-1.5542,4.1957,0;.6718,2.9527,0;.9787,3.9044,0;-.2799,3.2595,0;

Duplicates DB00546_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.sdf

Formula	C₁₉H₁₉ClN₅
MW	352.85
InChIKey	GJSLOMWRLALDCT-OORIWAHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
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	3.93
logP	1.3518
PSA	47.51
MR	104.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.18022
PM7_Total_Energy_ev	-3779.15121
PM7_Electronic_Energy_ev	-30981.82172
PM7_Dipole_Debye	16.53022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.946
PM7_LUMO_Energy_ev	-4.212
PM7_COSMO_Area_square_ang	359.2
PM7_COSMO_Volue_cubic_ang	412.74
PM7_Electron_Affinity_ev	4.212
PM7_Ionization_Energy_ev	11.946
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-8.079
PM7_Electronigativity_ev	8.079
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	8.43938983708301
OPENEYE_Name	(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl)C
InChI	1/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3/p+1/fC19H19ClN5/h24H/q+1
InChI_3D	1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,7,6,8,16,19,9,12,10,11,13,14,15,25,22,20,21,24,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;;;s14;d13;d14s20;d15s16;s11s13s14;s17s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC: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;.1803,4.6871,0;-1.0783,4.0422,0;.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;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;-.2956,4.8406,0;.6562,4.5337,0;.3337,5.163,0;-.9249,4.5181,0;-1.2317,3.5664,0;-1.5542,4.1957,0;.6718,2.9527,0;.9787,3.9044,0;-.2799,3.2595,0;
Duplicates	DB00546_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p7_t0.sdf