CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07239_p7 (6641)

Formula C₁₆H₁₄ClN₄

MW 297.77

InChIKey YJLVMTVZVJSNHG-BRTNITTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 2.50728

PSA 69.25

MR 85.0871

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.33469

PM7_Total_Energy_ev -3157.5258

PM7_Electronic_Energy_ev -23387.65412

PM7_Dipole_Debye 18.13729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.668

PM7_LUMO_Energy_ev -4.542

PM7_COSMO_Area_square_ang 294.99

PM7_COSMO_Volue_cubic_ang 348.76

PM7_Electron_Affinity_ev 4.542

PM7_Ionization_Energy_ev 12.668

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -8.605

PM7_Electronigativity_ev 8.605

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 9.112235417179424

OPENEYE_Name [5-(2-chlorophenyl)-6-cyano-3-methyl-benzimidazol-4-yl]methylammonium

SMILES C(#N)c1cc2c(c(c1c3ccccc3Cl)C[NH3+])n(cn2)C

Canonical_SMILES N#Cc1cc2ncn(c2c(c1c1ccccc1Cl)C[NH3+])C

InChI 1/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3/p+1/fC16H14ClN4/h19H/q+1

InChI_3D 1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3/p+1

AuxInfo 1/1/N:15,2,3,4,5,6,1,16,7,8,9,11,14,12,10,13,21,17,20,18,19/F:m/rA:35nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s8s9;d10;s6;s11d12;d5s9;;s11;t1;d7s12;s7s13s15;s16;s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;s20;/rC:-.8653,-.5012,0;-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;-3.2531,1.8765,0;.868,-.4979,0;3.2858,.5022,0;;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-2.3856,1.3687,0;3.0028,2.2678,0;.868,3.2637,0;-1.7306,-1.0024,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,4.2637,0;-2.3856,.3687,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-3.6868,1.6277,0;.8677,-.9979,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.368,3.2637,0;1.368,3.2637,0;.368,4.2637,0;1.368,4.2637,0;.868,4.7637,0;

Duplicates DB07239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.sdf

Formula	C₁₆H₁₄ClN₄
MW	297.77
InChIKey	YJLVMTVZVJSNHG-BRTNITTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	2.50728
PSA	69.25
MR	85.0871
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.33469
PM7_Total_Energy_ev	-3157.5258
PM7_Electronic_Energy_ev	-23387.65412
PM7_Dipole_Debye	18.13729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.668
PM7_LUMO_Energy_ev	-4.542
PM7_COSMO_Area_square_ang	294.99
PM7_COSMO_Volue_cubic_ang	348.76
PM7_Electron_Affinity_ev	4.542
PM7_Ionization_Energy_ev	12.668
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-8.605
PM7_Electronigativity_ev	8.605
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	9.112235417179424
OPENEYE_Name	[5-(2-chlorophenyl)-6-cyano-3-methyl-benzimidazol-4-yl]methylammonium
SMILES	C(#N)c1cc2c(c(c1c3ccccc3Cl)C[NH3+])n(cn2)C
Canonical_SMILES	N#Cc1cc2ncn(c2c(c1c1ccccc1Cl)C[NH3+])C
InChI	1/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3/p+1/fC16H14ClN4/h19H/q+1
InChI_3D	1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3/p+1
AuxInfo	1/1/N:15,2,3,4,5,6,1,16,7,8,9,11,14,12,10,13,21,17,20,18,19/F:m/rA:35nCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1d6;d4;s8s9;d10;s6;s11d12;d5s9;;s11;t1;d7s12;s7s13s15;s16;s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s20;s20;s20;/rC:-.8653,-.5012,0;-2.3855,3.3791,0;-3.253,2.8817,0;-1.518,2.8816,0;-3.2531,1.8765,0;.868,-.4979,0;3.2858,.5022,0;;-1.5181,1.8764,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;-2.3856,1.3687,0;3.0028,2.2678,0;.868,3.2637,0;-1.7306,-1.0024,0;2.6938,-.3126,0;2.6938,1.3168,0;.868,4.2637,0;-2.3856,.3687,0;-2.3855,3.8791,0;-3.6857,3.1323,0;-1.0854,3.1322,0;-3.6868,1.6277,0;.8677,-.9979,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;.368,3.2637,0;1.368,3.2637,0;.368,4.2637,0;1.368,4.2637,0;.868,4.7637,0;
Duplicates	DB07239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07239_p7.sdf