CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00546_p0_t0 (583)

Formula C₁₉H₁₈ClN₅

MW 351.84

InChIKey GJSLOMWRLALDCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

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 3.93

logP 2.7689

PSA 46.31

MR 103.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.58996

PM7_Total_Energy_ev -3771.93956

PM7_Electronic_Energy_ev -30668.62112

PM7_Dipole_Debye 7.74557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 350.13

PM7_COSMO_Volue_cubic_ang 406.79

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.450840037046838

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

SMILES c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/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;/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;-1.582,3.2947,0;-1.0505,4.9432,0;.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;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;-1.2465,2.9239,0;-1.9174,3.6655,0;-1.9528,2.9593,0;-1.5393,4.8381,0;-.5616,5.0483,0;-1.1556,5.432,0;-.042,3.1828,0;.2648,4.1346,0;

Duplicates DB00546_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.sdf

Formula	C₁₉H₁₈ClN₅
MW	351.84
InChIKey	GJSLOMWRLALDCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
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	3.93
logP	2.7689
PSA	46.31
MR	103.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.58996
PM7_Total_Energy_ev	-3771.93956
PM7_Electronic_Energy_ev	-30668.62112
PM7_Dipole_Debye	7.74557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	350.13
PM7_COSMO_Volue_cubic_ang	406.79
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.450840037046838
OPENEYE_Name	1-(8-chloro-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-~{N},~{N}-dimethyl-methanamine
SMILES	c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/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;/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;-1.582,3.2947,0;-1.0505,4.9432,0;.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;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;-1.2465,2.9239,0;-1.9174,3.6655,0;-1.9528,2.9593,0;-1.5393,4.8381,0;-.5616,5.0483,0;-1.1556,5.432,0;-.042,3.1828,0;.2648,4.1346,0;
Duplicates	DB00546_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00546_p0_t0.sdf