CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2452_p7 (610)

Formula C₁₈H₂₃ClNO₆

MW 384.84

InChIKey SBALNGLYQFMKPR-VEPHFYMYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 2

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 0.23

logP 1.1965

PSA 98.67

MR 96.0462

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.58365

PM7_Total_Energy_ev -4738.01952

PM7_Electronic_Energy_ev -41255.50552

PM7_Dipole_Debye 9.40533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.293

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 332.5

PM7_COSMO_Volue_cubic_ang 424.36

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 12.293

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -8.0755

PM7_Electronigativity_ev 8.0755

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 7.731321902786011

OPENEYE_Name (1~{S},4'~{S},6~{S},10~{R},11~{S})-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azoniatricyclo[4.3.3.0^{1,6}]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

SMILES C1=C(C(C2(C1=O)C(CC34C2(CC(=O)C(=C3OC)OC)CC[NH2+]4)Cl)O)OC

Canonical_SMILES COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CC[NH2+]1)CC(=O)C(=C3OC)OC

InChI 1/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/fC18H23ClNO6/h20H/q+1

InChI_3D 1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/t11-,14+,16+,17+,18+/m0/s1

AuxInfo 1/1/N:17,16,18,8,10,1,7,9,6,3,12,5,2,11,4,15,13,14,26,19,21,20,22,24,23,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;;;s8;s3;s9;s4s9;s5s11s12;s7s8s13s14;;;;s10s13;d5;d6;s11;s2s16;s3s17;s4s18;s12;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;s19;/rC:;4.118,-2.7681,0;-.309,-.9511,0;3.618,-1.9021,0;1,0,0;5.118,-2.7681,0;5.618,-1.9021,0;6.7872,-1.7792,0;2.9271,-.9511,0;7.7007,-1.3725,0;.5,-1.5388,0;2.118,-.3633,0;2.618,-1.9021,0;1.309,-.9511,0;6.118,-1.0361,0;4.118,-4.5002,0;-2.0032,-.5909,0;5.493,-.3866,0;7.5962,-.378,0;1.5878,.809,0;5.618,-3.6342,0;1.1691,-2.282,0;3.618,-3.6342,0;-1.2601,-1.2601,0;4.493,-.3866,0;2.7872,.3799,0;-.2939,.4045,0;5.185,-1.6521,0;6.051,-2.1521,0;7.0372,-2.2122,0;6.3827,-2.0731,0;3.1771,-.518,0;3.3838,-1.1544,0;8.1898,-1.2685,0;7.8552,-1.848,0;.1654,-1.9104,0;1.7835,.0083,0;4.551,-4.2502,0;3.685,-4.7502,0;4.368,-4.9332,0;-1.6687,-.2194,0;-2.3378,-.9625,0;-2.3748,-.2564,0;5.493,-.8866,0;5.493,.1134,0;5.993,-.3866,0;7.6484,.1193,0;1.6582,-2.178,0;8.0962,-.378,0;

Duplicates ChEBI2452_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.sdf

Formula	C₁₈H₂₃ClNO₆
MW	384.84
InChIKey	SBALNGLYQFMKPR-VEPHFYMYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	2
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	0.23
logP	1.1965
PSA	98.67
MR	96.0462
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.58365
PM7_Total_Energy_ev	-4738.01952
PM7_Electronic_Energy_ev	-41255.50552
PM7_Dipole_Debye	9.40533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.293
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	332.5
PM7_COSMO_Volue_cubic_ang	424.36
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	12.293
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-8.0755
PM7_Electronigativity_ev	8.0755
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	7.731321902786011
OPENEYE_Name	(1~{S},4'~{S},6~{S},10~{R},11~{S})-11-chloro-4'-hydroxy-3',4,5-trimethoxy-spiro[7-azoniatricyclo[4.3.3.0^{1,6}]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
SMILES	C1=C(C(C2(C1=O)C(CC34C2(CC(=O)C(=C3OC)OC)CC[NH2+]4)Cl)O)OC
Canonical_SMILES	COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CC[NH2+]1)CC(=O)C(=C3OC)OC
InChI	1/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/fC18H23ClNO6/h20H/q+1
InChI_3D	1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/t11-,14+,16+,17+,18+/m0/s1
AuxInfo	1/1/N:17,16,18,8,10,1,7,9,6,3,12,5,2,11,4,15,13,14,26,19,21,20,22,24,23,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCN+OOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s6;;;s8;s3;s9;s4s9;s5s11s12;s7s8s13s14;;;;s10s13;d5;d6;s11;s2s16;s3s17;s4s18;s12;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s22;s19;/rC:;4.118,-2.7681,0;-.309,-.9511,0;3.618,-1.9021,0;1,0,0;5.118,-2.7681,0;5.618,-1.9021,0;6.7872,-1.7792,0;2.9271,-.9511,0;7.7007,-1.3725,0;.5,-1.5388,0;2.118,-.3633,0;2.618,-1.9021,0;1.309,-.9511,0;6.118,-1.0361,0;4.118,-4.5002,0;-2.0032,-.5909,0;5.493,-.3866,0;7.5962,-.378,0;1.5878,.809,0;5.618,-3.6342,0;1.1691,-2.282,0;3.618,-3.6342,0;-1.2601,-1.2601,0;4.493,-.3866,0;2.7872,.3799,0;-.2939,.4045,0;5.185,-1.6521,0;6.051,-2.1521,0;7.0372,-2.2122,0;6.3827,-2.0731,0;3.1771,-.518,0;3.3838,-1.1544,0;8.1898,-1.2685,0;7.8552,-1.848,0;.1654,-1.9104,0;1.7835,.0083,0;4.551,-4.2502,0;3.685,-4.7502,0;4.368,-4.9332,0;-1.6687,-.2194,0;-2.3378,-.9625,0;-2.3748,-.2564,0;5.493,-.8866,0;5.493,.1134,0;5.993,-.3866,0;7.6484,.1193,0;1.6582,-2.178,0;8.0962,-.378,0;
Duplicates	ChEBI2452_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2452_p7.sdf