CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00404_t0 (400)

Formula C₁₇H₁₃ClN₄

MW 308.77

InChIKey VREFGVBLTWBCJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.0157

PSA 43.07

MR 90.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.51138

PM7_Total_Energy_ev -3273.22628

PM7_Electronic_Energy_ev -24305.92057

PM7_Dipole_Debye 6.53073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 308.56

PM7_COSMO_Volue_cubic_ang 348.13

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -5.5945

PM7_Electronigativity_ev 5.5945

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 3.675681767469172

OPENEYE_Name 8-chloro-1-methyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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

Canonical_SMILES Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1

InChI 1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

InChI_3D 1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,22,20,19,18,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;/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;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.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;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;

Duplicates DB00404_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.sdf

Formula	C₁₇H₁₃ClN₄
MW	308.77
InChIKey	VREFGVBLTWBCJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.0157
PSA	43.07
MR	90.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.51138
PM7_Total_Energy_ev	-3273.22628
PM7_Electronic_Energy_ev	-24305.92057
PM7_Dipole_Debye	6.53073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	308.56
PM7_COSMO_Volue_cubic_ang	348.13
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-5.5945
PM7_Electronigativity_ev	5.5945
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	3.675681767469172
OPENEYE_Name	8-chloro-1-methyl-6-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1
InChI	1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChI_3D	1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,8,16,14,9,12,10,11,13,15,22,20,19,18,21/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;s9s10;s13;s14;d13;d14s18;d15s16;s11s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;/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;.1114,3.6587,0;3.4052,3.1254,0;2.5897,3.7152,0;3.5149,.3951,0;2.09,2.1653,0;-.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;-.042,3.1828,0;.2648,4.1346,0;-.3645,3.8121,0;
Duplicates	DB00404_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00404_t0.sdf