CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178136_p0 (94293)

Formula C₉H₉Cl₂N₃O

MW 246.1

InChIKey NTWBRPXHGAXREI-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.9075

PSA 56.65

MR 69.0184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.60432

PM7_Total_Energy_ev -2613.72968

PM7_Electronic_Energy_ev -15078.30163

PM7_Dipole_Debye 2.91853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 239.65

PM7_COSMO_Volue_cubic_ang 256.83

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.830046148074037

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

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

Canonical_SMILES Oc1cc(Cl)c(c(c1)Cl)NC1=NCCN1

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)/f/h12,14H

InChI_3D 1S/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)

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:9,8,1,2,4,5,6,3,7,14,15,11,10,12,13/E:(3,4)(6,7)(10,11)/rA:24nCCCCCCCCCNNNOClClHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;d7s8;s7s9;s3s7;s4;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s13;/rC:4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;4.5011,-.7475,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.2463,-1.4143,0;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;2.3692,1.7486,0;5.7214,-1.2584,0;

Duplicates ChEBI178136_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.sdf

Formula	C₉H₉Cl₂N₃O
MW	246.1
InChIKey	NTWBRPXHGAXREI-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.9075
PSA	56.65
MR	69.0184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.60432
PM7_Total_Energy_ev	-2613.72968
PM7_Electronic_Energy_ev	-15078.30163
PM7_Dipole_Debye	2.91853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	239.65
PM7_COSMO_Volue_cubic_ang	256.83
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.830046148074037
OPENEYE_Name	3,5-dichloro-4-(4,5-dihydro-1~{H}-imidazol-2-ylamino)phenol
SMILES	c1c(cc(c(c1Cl)NC2=NCCN2)Cl)O
Canonical_SMILES	Oc1cc(Cl)c(c(c1)Cl)NC1=NCCN1
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)/f/h12,14H
InChI_3D	1S/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)
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:9,8,1,2,4,5,6,3,7,14,15,11,10,12,13/E:(3,4)(6,7)(10,11)/rA:24nCCCCCCCCCNNNOClClHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;d7s8;s7s9;s3s7;s4;s5;s6;s1;s2;s8;s8;s9;s9;s11;s12;s13;/rC:4.7046,.2316,0;3.5456,-1.0597,0;3.0068,.5895,0;4.5011,-.7475,0;3.9623,.9017,0;2.7936,-.3927,0;1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;5.2463,-1.4143,0;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;2.3692,1.7486,0;5.7214,-1.2584,0;
Duplicates	ChEBI178136_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178136_p0.sdf