CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2788_p0 (828)

Formula C₉H₁₀Cl₂N₄

MW 245.11

InChIKey IEJXVRYNEISIKR-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.3653

PSA 62.44

MR 71.3998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.97971

PM7_Total_Energy_ev -2518.2772

PM7_Electronic_Energy_ev -14960.26175

PM7_Dipole_Debye 1.49075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 243.73

PM7_COSMO_Volue_cubic_ang 259.89

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.4794848686714883

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

SMILES c1c(cc(c(c1Cl)NC2=NCCN2)Cl)N

Canonical_SMILES Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1

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)/f/h13,15H

InChI_3D 1S/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)

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:9,8,1,2,3,5,6,4,7,14,15,12,11,10,13/E:(3,4)(6,7)(10,11)/rA:25nCCCCCCCCCNNNNClClHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;d7s8;s7s9;s3;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s12;s13;/rC:4.7046,.2316,0;3.5456,-1.0597,0;4.5011,-.7475,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;5.2463,-1.4143,0;2.2646,1.2597,0;4.1701,1.8799,0;1.8431,-.7033,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;5.7214,-1.2584,0;5.1439,-1.9037,0;2.3692,1.7486,0;

Duplicates ChEBI2788_p0;ChEBI2789_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.sdf

Formula	C₉H₁₀Cl₂N₄
MW	245.11
InChIKey	IEJXVRYNEISIKR-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.3653
PSA	62.44
MR	71.3998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.97971
PM7_Total_Energy_ev	-2518.2772
PM7_Electronic_Energy_ev	-14960.26175
PM7_Dipole_Debye	1.49075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	243.73
PM7_COSMO_Volue_cubic_ang	259.89
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.4794848686714883
OPENEYE_Name	2,6-dichloro-~{N}1-(4,5-dihydro-1~{H}-imidazol-2-yl)benzene-1,4-diamine
SMILES	c1c(cc(c(c1Cl)NC2=NCCN2)Cl)N
Canonical_SMILES	Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1
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)/f/h13,15H
InChI_3D	1S/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)
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:9,8,1,2,3,5,6,4,7,14,15,12,11,10,13/E:(3,4)(6,7)(10,11)/rA:25nCCCCCCCCCNNNNClClHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;d7s8;s7s9;s3;s4s7;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s12;s13;/rC:4.7046,.2316,0;3.5456,-1.0597,0;4.5011,-.7475,0;3.0068,.5895,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;5.2463,-1.4143,0;2.2646,1.2597,0;4.1701,1.8799,0;1.8431,-.7033,0;5.1799,.3869,0;3.4439,-1.5492,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;5.7214,-1.2584,0;5.1439,-1.9037,0;2.3692,1.7486,0;
Duplicates	ChEBI2788_p0;ChEBI2789_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2788_p0.sdf