CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177628_s0_p0_t0 (93891)

Formula C₁₀H₁₀ClN₃O

MW 223.66

InChIKey TUQAUZURSHKTFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.6558

PSA 47.4

MR 66.6957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.23185

PM7_Total_Energy_ev -2483.14399

PM7_Electronic_Energy_ev -14482.44499

PM7_Dipole_Debye 1.28087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 236.53

PM7_COSMO_Volue_cubic_ang 248.82

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.9557054612937432

OPENEYE_Name 1-(4-chlorophenyl)-2-imino-3-methyl-imidazolidin-4-one

SMILES c1cc(ccc1N2C(=N)N(C(=O)C2)C)Cl

Canonical_SMILES CN1C(=O)CN(C1=N)c1ccc(cc1)Cl

InChI 1/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3

InChI_3D 1S/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3/b12-10-

AuxInfo 1/0/N:10,3,4,1,2,9,6,5,7,8,15,11,13,12,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;w8;s5s8s9;s7s8s10;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;s11;/rC:-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;.4992,2.5426,0;.4961,4.553,0;;1.3131,.9519,0;-.3065,.9519,0;1.5883,-.8097,0;2.2646,1.2597,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;.4946,5.553,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.7634,.7488,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;2.3692,1.7486,0;

Duplicates ChEBI177628_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.sdf

Formula	C₁₀H₁₀ClN₃O
MW	223.66
InChIKey	TUQAUZURSHKTFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.6558
PSA	47.4
MR	66.6957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.23185
PM7_Total_Energy_ev	-2483.14399
PM7_Electronic_Energy_ev	-14482.44499
PM7_Dipole_Debye	1.28087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	236.53
PM7_COSMO_Volue_cubic_ang	248.82
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.9557054612937432
OPENEYE_Name	1-(4-chlorophenyl)-2-imino-3-methyl-imidazolidin-4-one
SMILES	c1cc(ccc1N2C(=N)N(C(=O)C2)C)Cl
Canonical_SMILES	CN1C(=O)CN(C1=N)c1ccc(cc1)Cl
InChI	1/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3
InChI_3D	1S/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3/b12-10-
AuxInfo	1/0/N:10,3,4,1,2,9,6,5,7,8,15,11,13,12,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;w8;s5s8s9;s7s8s10;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;s11;/rC:-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;.4992,2.5426,0;.4961,4.553,0;;1.3131,.9519,0;-.3065,.9519,0;1.5883,-.8097,0;2.2646,1.2597,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;.4946,5.553,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.7634,.7488,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;2.3692,1.7486,0;
Duplicates	ChEBI177628_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t0.sdf