CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194273_p0_t1 (107541)

Formula C₁₄H₁₁ClN₃O₄

MW 320.71

InChIKey HNCUMRVHBCEURX-ATOCMEOXNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.1632

PSA 121.99

MR 83.3956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.63441

PM7_Total_Energy_ev -3862.92826

PM7_Electronic_Energy_ev -24275.78504

PM7_Dipole_Debye 6.01835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.851

PM7_LUMO_Energy_ev -5.481

PM7_COSMO_Area_square_ang 324.81

PM7_COSMO_Volue_cubic_ang 344.29

PM7_Electron_Affinity_ev 5.481

PM7_Ionization_Energy_ev 12.851

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -9.166

PM7_Electronigativity_ev 9.166

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 11.399668385345997

OPENEYE_Name (~{Z})-[amino-(4-nitrophenyl)methylene]-(4-chlorobenzoyl)oxy-ammonium

SMILES c1cc(ccc1C(=[NH+]OC(=O)c2ccc(cc2)Cl)N)N(=O)=O

Canonical_SMILES Clc1ccc(cc1)C(=O)O/[NH]=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)/p+1/fC14H11ClN3O4/h17H,16H2/q+1

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/h1-8,17H,16H2/b17-13-

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,12,11,13,14,22,15,17,16,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s11;w13;d14;d16;d16;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;0,3.0104,0;-.866,-1.5,0;-2.5981,-2.5,0;-.866,3.5104,0;.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;-.866,-2,0;

Duplicates ChEBI194273_p0_t1;ChEBI194273_p7_t0;ChEBI194273_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.sdf

Formula	C₁₄H₁₁ClN₃O₄
MW	320.71
InChIKey	HNCUMRVHBCEURX-ATOCMEOXNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.1632
PSA	121.99
MR	83.3956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.63441
PM7_Total_Energy_ev	-3862.92826
PM7_Electronic_Energy_ev	-24275.78504
PM7_Dipole_Debye	6.01835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.851
PM7_LUMO_Energy_ev	-5.481
PM7_COSMO_Area_square_ang	324.81
PM7_COSMO_Volue_cubic_ang	344.29
PM7_Electron_Affinity_ev	5.481
PM7_Ionization_Energy_ev	12.851
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-9.166
PM7_Electronigativity_ev	9.166
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	11.399668385345997
OPENEYE_Name	(~{Z})-[amino-(4-nitrophenyl)methylene]-(4-chlorobenzoyl)oxy-ammonium
SMILES	c1cc(ccc1C(=[NH+]OC(=O)c2ccc(cc2)Cl)N)N(=O)=O
Canonical_SMILES	Clc1ccc(cc1)C(=O)O/[NH]=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)/p+1/fC14H11ClN3O4/h17H,16H2/q+1
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/h1-8,17H,16H2/b17-13-
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,12,11,13,14,22,15,17,16,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNN+OOOOClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s11;w13;d14;d16;d16;s14s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/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;0,3.0104,0;-.866,-1.5,0;-2.5981,-2.5,0;-.866,3.5104,0;.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;-.866,-2,0;
Duplicates	ChEBI194273_p0_t1;ChEBI194273_p7_t0;ChEBI194273_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194273_p0_t1.sdf