CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI330772 (108721)

Formula C₂₀H₉Cl₂N₃O₂

MW 394.22

InChIKey ZGCSNRKSJLVANE-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.9019

PSA 81.51

MR 110.77

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.62006

PM7_Total_Energy_ev -4259.16836

PM7_Electronic_Energy_ev -32446.10177

PM7_Dipole_Debye 2.19841

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 345

PM7_COSMO_Volue_cubic_ang 395.37

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 4.000583138173302

OPENEYE_Name 5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

SMILES c1cc2c3c4c(c5c6cccc(c6[nH]c5c3[nH]c2c(c1)Cl)Cl)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c([nH]c3c1cccc3Cl)c1c2c2cccc(c2[nH]1)Cl

InChI 1/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/f/h25H

InChI_3D 1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,16,19,20,26,27,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;s13s15;s14s16;s19s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;/rC:;-.7737,7.3609,0;-.5,.866,0;-1.0827,6.4098,0;1,0,0;.2045,7.5688,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1,1.732,0;.5646,5.8746,0;.5,3.2709,0;.3955,4.2654,0;1.5,.866,0;.8736,6.8256,0;-2.1361,2.6831,0;-2.3052,4.2923,0;1.309,2.6831,0;1.0646,5.0086,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;2.5,.866,0;1.8518,7.0336,0;-.25,-.433,0;-1.1082,7.7324,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;.359,8.0443,0;1.7845,2.8376,0;1.5619,4.9563,0;-3.3025,3.374,0;

Duplicates ChEBI330772

mol2_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.sdf

Formula	C₂₀H₉Cl₂N₃O₂
MW	394.22
InChIKey	ZGCSNRKSJLVANE-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.9019
PSA	81.51
MR	110.77
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.62006
PM7_Total_Energy_ev	-4259.16836
PM7_Electronic_Energy_ev	-32446.10177
PM7_Dipole_Debye	2.19841
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	345
PM7_COSMO_Volue_cubic_ang	395.37
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	4.000583138173302
OPENEYE_Name	5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES	c1cc2c3c4c(c5c6cccc(c6[nH]c5c3[nH]c2c(c1)Cl)Cl)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c([nH]c3c1cccc3Cl)c1c2c2cccc(c2[nH]1)Cl
InChI	1/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/f/h25H
InChI_3D	1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,18,9,10,11,12,13,14,15,16,19,20,26,27,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;s13s15;s14s16;s19s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;/rC:;-.7737,7.3609,0;-.5,.866,0;-1.0827,6.4098,0;1,0,0;.2045,7.5688,0;0,1.7321,0;-.4135,5.6667,0;-.309,2.6831,0;-.5181,4.6722,0;-1.2226,3.0898,0;-1.3271,4.0844,0;1,1.732,0;.5646,5.8746,0;.5,3.2709,0;.3955,4.2654,0;1.5,.866,0;.8736,6.8256,0;-2.1361,2.6831,0;-2.3052,4.2923,0;1.309,2.6831,0;1.0646,5.0086,0;-2.8052,3.4263,0;-2.344,1.705,0;-2.712,5.2058,0;2.5,.866,0;1.8518,7.0336,0;-.25,-.433,0;-1.1082,7.7324,0;-1,.866,0;-1.5717,6.3059,0;1.25,-.433,0;.359,8.0443,0;1.7845,2.8376,0;1.5619,4.9563,0;-3.3025,3.374,0;
Duplicates	ChEBI330772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000330750-0000330999/ChEBI330772.sdf