CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07337 (6763)

Formula C₁₉H₁₄ClN₇

MW 375.82

InChIKey SOKOHDQTKSROQZ-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.44878

PSA 116.3

MR 104.81

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.53621

PM7_Total_Energy_ev -4091.46318

PM7_Electronic_Energy_ev -32578.35534

PM7_Dipole_Debye 2.46256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 360.52

PM7_COSMO_Volue_cubic_ang 423.98

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.9937196795608325

OPENEYE_Name 4-[[4-amino-6-[(5-chloro-1~{H}-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(Cl)ccc2c1cc[nH]2

InChI 1/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)/f/h24H,22H2

InChI_3D 1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

AuxInfo 1/1/N:2,3,5,6,7,4,8,9,19,1,10,14,11,12,15,13,16,17,18,27,20,25,24,26,21,22,23/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;d8;s1s2d3;s8;s11;s4d11;s5d6;s7d12;;;;s12s16;t1;d16s17;s16d18;d17s18;s9s13;s17;s14s18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s24;s25;s25;s26;/rC:2.5663,-8.5192,0;1.7084,-7.0162,0;3.4434,-7.0273,0;.868,1.5138,0;1.7149,-6.011,0;3.4498,-6.0221,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.5727,-7.5192,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;2.5856,-5.5089,0;;.867,-2.4978,0;-.0059,-3.9974,0;1.7292,-4.0034,0;.8675,-1.4978,0;2.5599,-9.5192,0;-.0053,-2.9974,0;1.7387,-2.9983,0;.857,-4.5029,0;2.6938,1.3169,0;-.8736,-4.4944,0;2.592,-4.5089,0;-.8653,-.5013,0;1.2742,-7.264,0;3.8744,-7.2807,0;.868,2.0138,0;1.2827,-5.7595,0;3.8852,-5.7762,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;-.8754,-4.9944,0;-1.3058,-4.2429,0;3.0266,-4.2617,0;

Duplicates DB07337

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.sdf

Formula	C₁₉H₁₄ClN₇
MW	375.82
InChIKey	SOKOHDQTKSROQZ-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.44878
PSA	116.3
MR	104.81
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.53621
PM7_Total_Energy_ev	-4091.46318
PM7_Electronic_Energy_ev	-32578.35534
PM7_Dipole_Debye	2.46256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	360.52
PM7_COSMO_Volue_cubic_ang	423.98
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.9937196795608325
OPENEYE_Name	4-[[4-amino-6-[(5-chloro-1~{H}-indol-4-yl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(Cl)ccc2c1cc[nH]2
InChI	1/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)/f/h24H,22H2
InChI_3D	1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
AuxInfo	1/1/N:2,3,5,6,7,4,8,9,19,1,10,14,11,12,15,13,16,17,18,27,20,25,24,26,21,22,23/E:(1,2)(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;d8;s1s2d3;s8;s11;s4d11;s5d6;s7d12;;;;s12s16;t1;d16s17;s16d18;d17s18;s9s13;s17;s14s18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s24;s25;s25;s26;/rC:2.5663,-8.5192,0;1.7084,-7.0162,0;3.4434,-7.0273,0;.868,1.5138,0;1.7149,-6.011,0;3.4498,-6.0221,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.5727,-7.5192,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;2.5856,-5.5089,0;;.867,-2.4978,0;-.0059,-3.9974,0;1.7292,-4.0034,0;.8675,-1.4978,0;2.5599,-9.5192,0;-.0053,-2.9974,0;1.7387,-2.9983,0;.857,-4.5029,0;2.6938,1.3169,0;-.8736,-4.4944,0;2.592,-4.5089,0;-.8653,-.5013,0;1.2742,-7.264,0;3.8744,-7.2807,0;.868,2.0138,0;1.2827,-5.7595,0;3.8852,-5.7762,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;-.8754,-4.9944,0;-1.3058,-4.2429,0;3.0266,-4.2617,0;
Duplicates	DB07337
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07337.sdf