CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14716 (11982)

Formula C₁₇H₁₂ClN₅O₂

MW 353.77

InChIKey XJRGLCAWBRZUFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 3.4471

PSA 88.89

MR 99.473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.73569

PM7_Total_Energy_ev -4033.5964

PM7_Electronic_Energy_ev -30588.5994

PM7_Dipole_Debye 4.41995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.057

PM7_LUMO_Energy_ev -2.067

PM7_COSMO_Area_square_ang 325.77

PM7_COSMO_Volue_cubic_ang 380.23

PM7_Electron_Affinity_ev 2.067

PM7_Ionization_Energy_ev 10.057

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -6.062

PM7_Electronigativity_ev 6.062

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 4.599229536921151

OPENEYE_Name 6-(2-chlorophenyl)-1-methyl-8-nitro-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)N(=O)=O)C)Cl

Canonical_SMILES Clc1ccccc1C1=NCc2n(c3c1cc(cc3)N(=O)=O)c(nn2)C

InChI 1/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3

InChI_3D 1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3

AuxInfo 1/0/N:17,1,2,3,6,5,4,7,16,14,11,8,9,12,10,13,15,25,20,19,18,21,22,23,24/E:(24,25)/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;;;s8s9;s13;s14;d13;d14s18;d15s16;s10s13s14;s11;d22;d22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;/rC:1.7496,-3.2972,0;2.6149,-3.7984,0;1.7453,-2.2971,0;.513,1.6623,0;-.2249,.9801,0;3.4847,-3.2946,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.4892,-2.2895,0;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;-.5104,-1.6551,0;-1.6886,-.3855,0;4.3545,-1.7882,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;.402,2.1498,0;-.7026,1.1276,0;3.9174,-3.5452,0;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 DB14716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.sdf

Formula	C₁₇H₁₂ClN₅O₂
MW	353.77
InChIKey	XJRGLCAWBRZUFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	3.4471
PSA	88.89
MR	99.473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.73569
PM7_Total_Energy_ev	-4033.5964
PM7_Electronic_Energy_ev	-30588.5994
PM7_Dipole_Debye	4.41995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.057
PM7_LUMO_Energy_ev	-2.067
PM7_COSMO_Area_square_ang	325.77
PM7_COSMO_Volue_cubic_ang	380.23
PM7_Electron_Affinity_ev	2.067
PM7_Ionization_Energy_ev	10.057
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-6.062
PM7_Electronigativity_ev	6.062
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	4.599229536921151
OPENEYE_Name	6-(2-chlorophenyl)-1-methyl-8-nitro-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(cc4)N(=O)=O)C)Cl
Canonical_SMILES	Clc1ccccc1C1=NCc2n(c3c1cc(cc3)N(=O)=O)c(nn2)C
InChI	1/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3
InChI_3D	1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3
AuxInfo	1/0/N:17,1,2,3,6,5,4,7,16,14,11,8,9,12,10,13,15,25,20,19,18,21,22,23,24/E:(24,25)/CRV:23.5/rA:37nCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;;;s8s9;s13;s14;d13;d14s18;d15s16;s10s13s14;s11;d22;d22;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;/rC:1.7496,-3.2972,0;2.6149,-3.7984,0;1.7453,-2.2971,0;.513,1.6623,0;-.2249,.9801,0;3.4847,-3.2946,0;.9625,-.298,0;2.6151,-1.7933,0;1.6936,.3883,0;1.4689,1.3684,0;;3.4892,-2.2895,0;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;-.5104,-1.6551,0;-1.6886,-.3855,0;4.3545,-1.7882,0;1.317,-3.5478,0;2.6149,-4.2984,0;1.3115,-2.0484,0;.402,2.1498,0;-.7026,1.1276,0;3.9174,-3.5452,0;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	DB14716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14716.sdf