CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14198_m1 (11856)

Formula C₉H₁₆ClN₄

MW 215.71

InChIKey LDLCEGCJYSDJLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 0.02

PSA 9.72

MR 71.658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.71338

PM7_Total_Energy_ev -2324.79897

PM7_Electronic_Energy_ev -15798.08677

PM7_Dipole_Debye 3.67236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.728

PM7_LUMO_Energy_ev -4.42

PM7_COSMO_Area_square_ang 222.69

PM7_COSMO_Volue_cubic_ang 251.24

PM7_Electron_Affinity_ev 4.42

PM7_Ionization_Energy_ev 13.728

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -9.074

PM7_Electronigativity_ev 9.074

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 8.845882681564246

OPENEYE_Name 1-[(~{E})-3-chloroallyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^{3,7}]decane

SMILES C(=CCl)C[N+]12CN3CN(C1)CN(C3)C2

Canonical_SMILES Cl/C=C/C[N@+]12CN3CN(C2)CN(C1)C3

InChI 1/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1

InChI_3D 1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1+

AuxInfo 1/0/N:1,2,9,3,4,5,6,7,8,14,10,11,12,13/E:(4,5,6)(7,8,9)(11,12,13)/CRV:14+1/rA:30nCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8s9;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.8466,4.2921,0;2.7253,4.7694,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.8206,3.2925,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;2.7513,5.7691,0;1.4202,4.5533,0;3.1517,4.5083,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;2.3204,3.2795,0;1.3208,3.3055,0;

Duplicates DB14198_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.sdf

Formula	C₉H₁₆ClN₄
MW	215.71
InChIKey	LDLCEGCJYSDJLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	0.02
PSA	9.72
MR	71.658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.71338
PM7_Total_Energy_ev	-2324.79897
PM7_Electronic_Energy_ev	-15798.08677
PM7_Dipole_Debye	3.67236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.728
PM7_LUMO_Energy_ev	-4.42
PM7_COSMO_Area_square_ang	222.69
PM7_COSMO_Volue_cubic_ang	251.24
PM7_Electron_Affinity_ev	4.42
PM7_Ionization_Energy_ev	13.728
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-9.074
PM7_Electronigativity_ev	9.074
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	8.845882681564246
OPENEYE_Name	1-[(~{E})-3-chloroallyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^{3,7}]decane
SMILES	C(=CCl)C[N+]12CN3CN(C1)CN(C3)C2
Canonical_SMILES	Cl/C=C/C[N@+]12CN3CN(C2)CN(C1)C3
InChI	1/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1
InChI_3D	1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1+
AuxInfo	1/0/N:1,2,9,3,4,5,6,7,8,14,10,11,12,13/E:(4,5,6)(7,8,9)(11,12,13)/CRV:14+1/rA:30nCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8s9;s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.8466,4.2921,0;2.7253,4.7694,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.8206,3.2925,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;2.7513,5.7691,0;1.4202,4.5533,0;3.1517,4.5083,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;2.3204,3.2795,0;1.3208,3.3055,0;
Duplicates	DB14198_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14198_m1.sdf