CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190066_t1 (104165)

Formula C₁₈H₁₂ClNO₄

MW 341.75

InChIKey LRIVDPZAQMSZJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.5572

PSA 65.49

MR 90.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.88868

PM7_Total_Energy_ev -4003.33394

PM7_Electronic_Energy_ev -29392.65134

PM7_Dipole_Debye 9.51756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -2.208

PM7_COSMO_Area_square_ang 315.64

PM7_COSMO_Volue_cubic_ang 364.67

PM7_Electron_Affinity_ev 2.208

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -5.533

PM7_Electronigativity_ev 5.533

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 4.603622406015037

OPENEYE_Name (17~{R})-8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9,13,15-heptaene-11,12-dione

SMILES c1ccc2c(c1)c3c(c(cc4c(=O)c(=O)nc(c2Cl)C34)OC)OC

Canonical_SMILES COc1cc2[C@H]3c(c1OC)c1ccccc1c(c3nc(=O)c2=O)Cl

InChI 1/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7,12H,1-2H3

InChI_3D 1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7,12H,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,10,12,9,8,14,11,15,13,16,24,19,20,21,22,23/rA:36cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;d6;s8;d5s9;s9;s5;s8d12;d7s11;s10;s15;;;d11s16;d15;d16;s12s17;s13s18;s14;s1;s2;s3;s4;s5;s9;s17;s17;s17;s18;s18;s18;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;1.7493,.005,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;6.1057,1.5506,0;6.1249,-.4729,0;3.4649,4.0368,0;1.7328,3.0176,0;2.6275,-1.4979,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;3.9281,.7824,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;2.2222,4.0228,0;1.2222,4.0122,0;1.717,4.5175,0;

Duplicates ChEBI190066_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.sdf

Formula	C₁₈H₁₂ClNO₄
MW	341.75
InChIKey	LRIVDPZAQMSZJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.5572
PSA	65.49
MR	90.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.88868
PM7_Total_Energy_ev	-4003.33394
PM7_Electronic_Energy_ev	-29392.65134
PM7_Dipole_Debye	9.51756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-2.208
PM7_COSMO_Area_square_ang	315.64
PM7_COSMO_Volue_cubic_ang	364.67
PM7_Electron_Affinity_ev	2.208
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-5.533
PM7_Electronigativity_ev	5.533
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	4.603622406015037
OPENEYE_Name	(17~{R})-8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9,13,15-heptaene-11,12-dione
SMILES	c1ccc2c(c1)c3c(c(cc4c(=O)c(=O)nc(c2Cl)C34)OC)OC
Canonical_SMILES	COc1cc2[C@H]3c(c1OC)c1ccccc1c(c3nc(=O)c2=O)Cl
InChI	1/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7,12H,1-2H3
InChI_3D	1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7,12H,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,10,12,9,8,14,11,15,13,16,24,19,20,21,22,23/rA:36cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s4s6;d6;s8;d5s9;s9;s5;s8d12;d7s11;s10;s15;;;d11s16;d15;d16;s12s17;s13s18;s14;s1;s2;s3;s4;s5;s9;s17;s17;s17;s18;s18;s18;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;1.7493,.005,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;4.3268,4.5438,0;1.7222,4.0175,0;4.3788,-.4915,0;6.1057,1.5506,0;6.1249,-.4729,0;3.4649,4.0368,0;1.7328,3.0176,0;2.6275,-1.4979,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;3.9281,.7824,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;2.2222,4.0228,0;1.2222,4.0122,0;1.717,4.5175,0;
Duplicates	ChEBI190066_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190066_t1.sdf