CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177628_s0_p7_t0 (93893)

Formula C₁₀H₁₁ClN₃O

MW 224.67

InChIKey TUQAUZURSHKTFF-YNBRSSIMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.87

PSA 49.57

MR 67.6584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.93458

PM7_Total_Energy_ev -2490.49054

PM7_Electronic_Energy_ev -14741.05638

PM7_Dipole_Debye 8.42153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.794

PM7_LUMO_Energy_ev -5

PM7_COSMO_Area_square_ang 238.11

PM7_COSMO_Volue_cubic_ang 251.27

PM7_Electron_Affinity_ev 5

PM7_Ionization_Energy_ev 12.794

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -8.897

PM7_Electronigativity_ev 8.897

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 10.156095586348473

OPENEYE_Name [1-(4-chlorophenyl)-3-methyl-4-oxo-imidazolidin-2-ylidene]ammonium

SMILES c1cc(ccc1N2C(=[NH2+])N(C(=O)C2)C)Cl

Canonical_SMILES CN1C(=O)CN(C1=[NH2])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/p+1/fC10H11ClN3O/h12H/q+1

InChI_3D 1S/C10H11ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5H,6,12H2,1H3

AuxInfo 1/1/N:10,3,4,1,2,9,6,5,7,8,15,11,13,12,14/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCN+NNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;d8;s5s8s9;s7s8s10;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;s11;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;2.6357,.9246,0;

Duplicates ChEBI177628_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.sdf

Formula	C₁₀H₁₁ClN₃O
MW	224.67
InChIKey	TUQAUZURSHKTFF-YNBRSSIMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.87
PSA	49.57
MR	67.6584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.93458
PM7_Total_Energy_ev	-2490.49054
PM7_Electronic_Energy_ev	-14741.05638
PM7_Dipole_Debye	8.42153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.794
PM7_LUMO_Energy_ev	-5
PM7_COSMO_Area_square_ang	238.11
PM7_COSMO_Volue_cubic_ang	251.27
PM7_Electron_Affinity_ev	5
PM7_Ionization_Energy_ev	12.794
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-8.897
PM7_Electronigativity_ev	8.897
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	10.156095586348473
OPENEYE_Name	[1-(4-chlorophenyl)-3-methyl-4-oxo-imidazolidin-2-ylidene]ammonium
SMILES	c1cc(ccc1N2C(=[NH2+])N(C(=O)C2)C)Cl
Canonical_SMILES	CN1C(=O)CN(C1=[NH2])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/p+1/fC10H11ClN3O/h12H/q+1
InChI_3D	1S/C10H11ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-5H,6,12H2,1H3
AuxInfo	1/1/N:10,3,4,1,2,9,6,5,7,8,15,11,13,12,14/E:(2,3)(4,5)/F:m/E:m/rA:26nCCCCCCCCCCN+NNOClHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;d8;s5s8s9;s7s8s10;d7;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;s11;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;2.6357,.9246,0;
Duplicates	ChEBI177628_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p7_t0.sdf