CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177628_s0_p0_t1 (93892)

Formula C₁₀H₁₀ClN₃O

MW 223.66

InChIKey VPENWAVUNZAWGQ-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.754

PSA 53.94

MR 58.5797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.79564

PM7_Total_Energy_ev -2482.38212

PM7_Electronic_Energy_ev -14371.35479

PM7_Dipole_Debye 5.75117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.088

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 237.22

PM7_COSMO_Volue_cubic_ang 248.9

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.088

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.2325

PM7_Electronigativity_ev 4.2325

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.3231819802879006

OPENEYE_Name 1-(4-chlorophenyl)-2-imino-3-methyl-imidazol-4-ol

SMILES c1cc(ccc1n2cc(n(c2=N)C)O)Cl

Canonical_SMILES Clc1ccc(cc1)n1cc(n(c1=N)C)O

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

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

AuxInfo 1/0/N:10,3,4,1,2,7,6,5,8,9,15,11,13,12,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;w9;s5s7s9;s8s9s10;s8;s6;s1;s2;s3;s4;s7;s10;s10;s10;s11;s14;/rC:2.5826,-.7034,0;1.1778,-1.7216,0;3.1725,-1.5173,0;1.7677,-2.5355,0;1.5883,-.8097,0;2.7681,-2.4375,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;3.3549,-3.2472,0;2.7859,-.2466,0;.6804,-1.7726,0;3.6697,-1.4641,0;1.5625,-2.9914,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;-1.6291,.9258,0;

Duplicates ChEBI177628_s0_p0_t1;ChEBI177628_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.sdf

Formula	C₁₀H₁₀ClN₃O
MW	223.66
InChIKey	VPENWAVUNZAWGQ-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.754
PSA	53.94
MR	58.5797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.79564
PM7_Total_Energy_ev	-2482.38212
PM7_Electronic_Energy_ev	-14371.35479
PM7_Dipole_Debye	5.75117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.088
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	237.22
PM7_COSMO_Volue_cubic_ang	248.9
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.088
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.2325
PM7_Electronigativity_ev	4.2325
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.3231819802879006
OPENEYE_Name	1-(4-chlorophenyl)-2-imino-3-methyl-imidazol-4-ol
SMILES	c1cc(ccc1n2cc(n(c2=N)C)O)Cl
Canonical_SMILES	Clc1ccc(cc1)n1cc(n(c1=N)C)O
InChI	1/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-6,12,15H,1H3
InChI_3D	1S/C10H10ClN3O/c1-13-9(15)6-14(10(13)12)8-4-2-7(11)3-5-8/h2-6,12,15H,1H3/b12-10+
AuxInfo	1/0/N:10,3,4,1,2,7,6,5,8,9,15,11,13,12,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNNNOClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;w9;s5s7s9;s8s9s10;s8;s6;s1;s2;s3;s4;s7;s10;s10;s10;s11;s14;/rC:2.5826,-.7034,0;1.1778,-1.7216,0;3.1725,-1.5173,0;1.7677,-2.5355,0;1.5883,-.8097,0;2.7681,-2.4375,0;;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;3.3549,-3.2472,0;2.7859,-.2466,0;.6804,-1.7726,0;3.6697,-1.4641,0;1.5625,-2.9914,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.3692,1.7486,0;-1.6291,.9258,0;
Duplicates	ChEBI177628_s0_p0_t1;ChEBI177628_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177628_s0_p0_t1.sdf