CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2788_p7 (829)

Formula C₉H₁₁Cl₂N₄

MW 246.12

InChIKey IEJXVRYNEISIKR-WMHAGJGYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.5795

PSA 73.93

MR 72.3625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.8117

PM7_Total_Energy_ev -2526.18305

PM7_Electronic_Energy_ev -15282.24175

PM7_Dipole_Debye 4.72724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.948

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 244.27

PM7_COSMO_Volue_cubic_ang 259.47

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 11.948

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -8.042

PM7_Electronigativity_ev 8.042

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 8.278771633384537

OPENEYE_Name 2,6-dichloro-~{N}1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)benzene-1,4-diamine

SMILES c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N

Canonical_SMILES Nc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1

InChI 1/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1/fC9H11Cl2N4/h13-15H/q+1

InChI_3D 1S/C9H11Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4,13-15H,1-2,12H2

AuxInfo 1/1/N:8,9,1,2,3,5,6,4,7,14,15,12,10,11,13/E:(1,2)(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:26nCCCCCCCCCN+NNNClClHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;d7s8;s7s9;s3;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s12;s13;s10;/rC:5.2613,-.271,0;4.1023,-1.5623,0;5.0578,-1.2501,0;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;5.803,-1.9169,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;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;6.2781,-1.761,0;5.7006,-2.4063,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates ChEBI2788_p7;ChEBI2789_m1_p7;ChEBI134252

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.sdf

Formula	C₉H₁₁Cl₂N₄
MW	246.12
InChIKey	IEJXVRYNEISIKR-WMHAGJGYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.5795
PSA	73.93
MR	72.3625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.8117
PM7_Total_Energy_ev	-2526.18305
PM7_Electronic_Energy_ev	-15282.24175
PM7_Dipole_Debye	4.72724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.948
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	244.27
PM7_COSMO_Volue_cubic_ang	259.47
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	11.948
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-8.042
PM7_Electronigativity_ev	8.042
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	8.278771633384537
OPENEYE_Name	2,6-dichloro-~{N}1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)benzene-1,4-diamine
SMILES	c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N
Canonical_SMILES	Nc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1
InChI	1/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1/fC9H11Cl2N4/h13-15H/q+1
InChI_3D	1S/C9H11Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4,13-15H,1-2,12H2
AuxInfo	1/1/N:8,9,1,2,3,5,6,4,7,14,15,12,10,11,13/E:(1,2)(3,4)(6,7)(10,11)(13,14)/F:m/E:m/rA:26nCCCCCCCCCN+NNNClClHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;d7s8;s7s9;s3;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s12;s13;s10;/rC:5.2613,-.271,0;4.1023,-1.5623,0;5.0578,-1.2501,0;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;5.803,-1.9169,0;2.2646,1.2597,0;4.7268,1.3773,0;2.3998,-1.2059,0;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;6.2781,-1.761,0;5.7006,-2.4063,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	ChEBI2788_p7;ChEBI2789_m1_p7;ChEBI134252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p7.sdf