CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194273_p0_t0 (107540)

Formula C₁₄H₁₀ClN₃O₄

MW 319.7

InChIKey HNCUMRVHBCEURX-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.8404

PSA 114.34

MR 80.8524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.43621

PM7_Total_Energy_ev -3856.30122

PM7_Electronic_Energy_ev -23898.74507

PM7_Dipole_Debye 6.46015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 322.51

PM7_COSMO_Volue_cubic_ang 343.31

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.7525

PM7_Electronigativity_ev 5.7525

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 4.168189476004534

OPENEYE_Name [(~{Z})-[amino-(4-nitrophenyl)methylene]amino] 4-chlorobenzoate

SMILES c1cc(ccc1C(=NOC(=O)c2ccc(cc2)Cl)N)[N+](=O)[O-]

Canonical_SMILES Clc1ccc(cc1)C(=O)O/N=C(/c1ccc(cc1)[N](=O)O)N

InChI 1/C14H10ClN3O4/c15-11-5-1-10(2-6-11)14(19)22-17-13(16)9-3-7-12(8-4-9)18(20)21/h1-8H,(H2,16,17)/f/h16H2

InChI_3D 1S/C14H11ClN3O4/c15-11-5-1-10(2-6-11)14(19)22-17-13(16)9-3-7-12(8-4-9)18(20)21/h1-8H,(H2,16,17)(H,20,21)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,12,11,13,14,22,16,15,17,19,18,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;s13;s11;s17;d14;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3287,-1.5025,0;-3.4612,0,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1992,-.9999,0;-4.3317,.5026,0;;-3.4641,-1,0;0,2.0104,0;-5.2052,.0052,0;0,-1,0;-2.5981,-1.5,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-2.5981,-2.5,0;.866,3.5104,0;-1.7321,-1,0;-6.0712,.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,-2.0025,0;-3.0278,.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6315,-1.2512,0;-4.3303,1.0026,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI194273_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.sdf

Formula	C₁₄H₁₀ClN₃O₄
MW	319.7
InChIKey	HNCUMRVHBCEURX-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.8404
PSA	114.34
MR	80.8524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.43621
PM7_Total_Energy_ev	-3856.30122
PM7_Electronic_Energy_ev	-23898.74507
PM7_Dipole_Debye	6.46015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	322.51
PM7_COSMO_Volue_cubic_ang	343.31
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.7525
PM7_Electronigativity_ev	5.7525
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	4.168189476004534
OPENEYE_Name	[(~{Z})-[amino-(4-nitrophenyl)methylene]amino] 4-chlorobenzoate
SMILES	c1cc(ccc1C(=NOC(=O)c2ccc(cc2)Cl)N)[N+](=O)[O-]
Canonical_SMILES	Clc1ccc(cc1)C(=O)O/N=C(/c1ccc(cc1)[N](=O)O)N
InChI	1/C14H10ClN3O4/c15-11-5-1-10(2-6-11)14(19)22-17-13(16)9-3-7-12(8-4-9)18(20)21/h1-8H,(H2,16,17)/f/h16H2
InChI_3D	1S/C14H11ClN3O4/c15-11-5-1-10(2-6-11)14(19)22-17-13(16)9-3-7-12(8-4-9)18(20)21/h1-8H,(H2,16,17)(H,20,21)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,12,11,13,14,22,16,15,17,19,18,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCNNN+O-OOOClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;s13;s11;s17;d14;d17;s14s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3287,-1.5025,0;-3.4612,0,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1992,-.9999,0;-4.3317,.5026,0;;-3.4641,-1,0;0,2.0104,0;-5.2052,.0052,0;0,-1,0;-2.5981,-1.5,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-.866,3.5104,0;-2.5981,-2.5,0;.866,3.5104,0;-1.7321,-1,0;-6.0712,.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,-2.0025,0;-3.0278,.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6315,-1.2512,0;-4.3303,1.0026,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI194273_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t0.sdf