CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00575_p7 (626)

Formula C₉H₁₀Cl₂N₃

MW 231.1

InChIKey GJSURZIOUXUGAL-SBIPKQJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.4161

PSA 47.91

MR 67.9581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.38489

PM7_Total_Energy_ev -2326.06338

PM7_Electronic_Energy_ev -13625.88481

PM7_Dipole_Debye 6.32287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.218

PM7_LUMO_Energy_ev -4.565

PM7_COSMO_Area_square_ang 230.76

PM7_COSMO_Volue_cubic_ang 246.16

PM7_Electron_Affinity_ev 4.565

PM7_Ionization_Energy_ev 13.218

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -8.8915

PM7_Electronigativity_ev 8.8915

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 9.136573702762048

OPENEYE_Name ~{N}-(2,6-dichlorophenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc(c(c(c1)Cl)NC2=[NH+]CCN2)Cl

Canonical_SMILES Clc1cccc(c1NC1=[NH]CCN1)Cl

InChI 1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/p+1/fC9H10Cl2N3/h12-14H/q+1

InChI_3D 1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2

AuxInfo 1/1/N:1,2,3,8,9,5,6,4,7,13,14,10,11,12/E:(2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:24nCCCCCCCCCN+NNClClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;s10;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates DB00575_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.sdf

Formula	C₉H₁₀Cl₂N₃
MW	231.1
InChIKey	GJSURZIOUXUGAL-SBIPKQJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.4161
PSA	47.91
MR	67.9581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.38489
PM7_Total_Energy_ev	-2326.06338
PM7_Electronic_Energy_ev	-13625.88481
PM7_Dipole_Debye	6.32287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.218
PM7_LUMO_Energy_ev	-4.565
PM7_COSMO_Area_square_ang	230.76
PM7_COSMO_Volue_cubic_ang	246.16
PM7_Electron_Affinity_ev	4.565
PM7_Ionization_Energy_ev	13.218
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-8.8915
PM7_Electronigativity_ev	8.8915
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	9.136573702762048
OPENEYE_Name	~{N}-(2,6-dichlorophenyl)-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc(c(c(c1)Cl)NC2=[NH+]CCN2)Cl
Canonical_SMILES	Clc1cccc(c1NC1=[NH]CCN1)Cl
InChI	1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)/p+1/fC9H10Cl2N3/h12-14H/q+1
InChI_3D	1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2
AuxInfo	1/1/N:1,2,3,8,9,5,6,4,7,13,14,10,11,12/E:(2,3)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:24nCCCCCCCCCN+NNClClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;d7s8;s7s9;s4s7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;s10;/rC:5.0578,-1.2501,0;5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;4.519,.3991,0;3.3503,-.8953,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;5.4304,-1.5835,0;5.7366,-.1157,0;4.0006,-2.0518,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	DB00575_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00575_p7.sdf