CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4874_s0_t0 (2022)

Formula C₁₄H₁₅Cl₂N₃O₂

MW 328.2

InChIKey DWRKFAJEBUWTQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.4775

PSA 52.07

MR 80.7277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.9421

PM7_Total_Energy_ev -3602.96024

PM7_Electronic_Energy_ev -26361.82008

PM7_Dipole_Debye 5.91725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 307.61

PM7_COSMO_Volue_cubic_ang 365.42

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 3.051552592714145

OPENEYE_Name 1-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-4-aza-1-azonia-2-azanidacyclopenta-3,5-diene

SMILES c1cc(cc(c1C2(OCC(O2)CC)C[n+]3cnc[n-]3)Cl)Cl

Canonical_SMILES CC[C@@H]1CO[C@@](O1)(Cn1cnc[nH]1)c1ccc(cc1Cl)Cl

InChI 1/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3

InChI_3D 1S/C14H16Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3,(H,17,18)/t11-,14-/m1/s1

AuxInfo 1/0/N:12,13,2,1,3,9,14,4,5,7,10,6,8,11,20,21,16,15,17,18,19/CRV:19.5/rA:36cCCCCCCCCCCCCCCN-NN+OOClClHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;s9;s6;;s10s12;s11;s4;d4s5;d5s14s15;s9s11;s10s11;s7;s8;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;/rC:1.6452,2.4448,0;2.64,2.3424,0;2.8226,4.0679,0;;-1.308,.9518,0;1.237,3.3634,0;3.2307,3.1493,0;1.8237,4.1796,0;-1.91,4.3505,0;-1.1672,5.0201,0;-.5038,3.5426,0;.439,7.2522,0;-.1451,6.4405,0;-.5022,2.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-1.4998,3.437,0;-.2977,4.5257,0;4.225,3.0425,0;1.4177,5.0935,0;1.3516,2.0401,0;2.843,1.8855,0;3.118,4.4713,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.3425,4.0995,0;-2.2045,4.7546,0;-1.5396,5.3537,0;.0332,7.5443,0;.8449,6.9602,0;.731,7.6581,0;-.5509,6.7326,0;.2608,6.1485,0;-.0022,2.5434,0;-1.0022,2.5418,0;

Duplicates ChEBI4874_s0_t0;ChEBI4874_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.sdf

Formula	C₁₄H₁₅Cl₂N₃O₂
MW	328.2
InChIKey	DWRKFAJEBUWTQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.4775
PSA	52.07
MR	80.7277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.9421
PM7_Total_Energy_ev	-3602.96024
PM7_Electronic_Energy_ev	-26361.82008
PM7_Dipole_Debye	5.91725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	307.61
PM7_COSMO_Volue_cubic_ang	365.42
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	3.051552592714145
OPENEYE_Name	1-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-4-aza-1-azonia-2-azanidacyclopenta-3,5-diene
SMILES	c1cc(cc(c1C2(OCC(O2)CC)C[n+]3cnc[n-]3)Cl)Cl
Canonical_SMILES	CC[C@@H]1CO[C@@](O1)(Cn1cnc[nH]1)c1ccc(cc1Cl)Cl
InChI	1/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChI_3D	1S/C14H16Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3,(H,17,18)/t11-,14-/m1/s1
AuxInfo	1/0/N:12,13,2,1,3,9,14,4,5,7,10,6,8,11,20,21,16,15,17,18,19/CRV:19.5/rA:36cCCCCCCCCCCCCCCN-NN+OOClClHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2d3;s3d6;;s9;s6;;s10s12;s11;s4;d4s5;d5s14s15;s9s11;s10s11;s7;s8;s1;s2;s3;s4;s5;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;/rC:1.6452,2.4448,0;2.64,2.3424,0;2.8226,4.0679,0;;-1.308,.9518,0;1.237,3.3634,0;3.2307,3.1493,0;1.8237,4.1796,0;-1.91,4.3505,0;-1.1672,5.0201,0;-.5038,3.5426,0;.439,7.2522,0;-.1451,6.4405,0;-.5022,2.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-1.4998,3.437,0;-.2977,4.5257,0;4.225,3.0425,0;1.4177,5.0935,0;1.3516,2.0401,0;2.843,1.8855,0;3.118,4.4713,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.3425,4.0995,0;-2.2045,4.7546,0;-1.5396,5.3537,0;.0332,7.5443,0;.8449,6.9602,0;.731,7.6581,0;-.5509,6.7326,0;.2608,6.1485,0;-.0022,2.5434,0;-1.0022,2.5418,0;
Duplicates	ChEBI4874_s0_t0;ChEBI4874_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4874_s0_t0.sdf