CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178136_p7 (94294)

Formula C₉H₁₀Cl₂N₃O

MW 247.1

InChIKey NTWBRPXHGAXREI-RMUZLXQVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.1217

PSA 68.14

MR 69.9811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.09575

PM7_Total_Energy_ev -2621.4364

PM7_Electronic_Energy_ev -15395.1548

PM7_Dipole_Debye 7.24332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.792

PM7_LUMO_Energy_ev -4.465

PM7_COSMO_Area_square_ang 240.5

PM7_COSMO_Volue_cubic_ang 257.12

PM7_Electron_Affinity_ev 4.465

PM7_Ionization_Energy_ev 12.792

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -8.6285

PM7_Electronigativity_ev 8.6285

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 8.940916566590609

OPENEYE_Name 3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenol

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

Canonical_SMILES Oc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1

InChI 1/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)/p+1/fC9H10Cl2N3O/h12-14H/q+1

InChI_3D 1S/C9H10Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,12-15H,1-2H2

AuxInfo 1/1/N:8,9,1,2,4,5,6,3,7,14,15,10,11,12,13/E:(1,2)(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:25nCCCCCCCCCN+NNOClClHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;d7s8;s7s9;s3s7;s4;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s13;s10;/rC:5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;5.0578,-1.2501,0;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;5.803,-1.9169,0;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;2.3692,1.7486,0;6.2781,-1.761,0;1.2948,-.4048,0;

Duplicates ChEBI178136_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.sdf

Formula	C₉H₁₀Cl₂N₃O
MW	247.1
InChIKey	NTWBRPXHGAXREI-RMUZLXQVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.1217
PSA	68.14
MR	69.9811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.09575
PM7_Total_Energy_ev	-2621.4364
PM7_Electronic_Energy_ev	-15395.1548
PM7_Dipole_Debye	7.24332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.792
PM7_LUMO_Energy_ev	-4.465
PM7_COSMO_Area_square_ang	240.5
PM7_COSMO_Volue_cubic_ang	257.12
PM7_Electron_Affinity_ev	4.465
PM7_Ionization_Energy_ev	12.792
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-8.6285
PM7_Electronigativity_ev	8.6285
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	8.940916566590609
OPENEYE_Name	3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-3-ium-2-ylamino)phenol
SMILES	c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)O
Canonical_SMILES	Oc1cc(Cl)c(c(c1)Cl)NC1=[NH]CCN1
InChI	1/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)/p+1/fC9H10Cl2N3O/h12-14H/q+1
InChI_3D	1S/C9H10Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,12-15H,1-2H2
AuxInfo	1/1/N:8,9,1,2,4,5,6,3,7,14,15,10,11,12,13/E:(1,2)(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:25nCCCCCCCCCN+NNOClClHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;d7s8;s7s9;s3s7;s4;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s13;s10;/rC:5.2613,-.271,0;4.1023,-1.5623,0;3.5635,.087,0;5.0578,-1.2501,0;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;5.803,-1.9169,0;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;2.3692,1.7486,0;6.2781,-1.761,0;1.2948,-.4048,0;
Duplicates	ChEBI178136_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p7.sdf