CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193072_s0_p7 (2535532)

Formula C₂₁H₂₂ClNO₅

MW 403.86

InChIKey LLMVPGIWVUJSPH-BDMWAWHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.3898

PSA 91.43

MR 110.38

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.89552

PM7_Total_Energy_ev -4803.86455

PM7_Electronic_Energy_ev -40543.07826

PM7_Dipole_Debye 26.14842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.1

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 376.37

PM7_COSMO_Volue_cubic_ang 459.88

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 7.1

PM7_Energy_Gap_ev 5.903

PM7_Global_Hardness_ev 2.9515

PM7_Global_Softness_ev 0.338810774182619

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -0.737875

PM7_Electrophilicity_ev 2.915475563272912

OPENEYE_Name (2~{S})-2-(3-chlorophenyl)-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-chroman-5-olate

SMILES c1cc(cc(c1)Cl)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2

Canonical_SMILES C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1cccc(c1)Cl)O

InChI 1/C21H22ClNO5/c1-23-6-5-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-3-2-4-12(22)7-11/h2-4,7-8,13,17-18,24-25,27H,5-6,9-10H2,1H3/f/h25h,23H

InChI_3D 1S/C21H22ClNO5/c1-23-6-5-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-3-2-4-12(22)7-11/h2-4,7-8,13,17-18,24-25,27H,5-6,9-10H2,1H3/p+1/t13-,17+,18+/m1/s1

AuxInfo 1/1/N:21,1,2,3,15,16,4,5,14,17,7,12,18,11,10,13,20,19,8,6,9,28,22,26,25,23,27,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d6s8;d5s6;s5d8;d3s4;s6;s13;;s15;;s8s15;s7s14;s17s18;;s16s17s21;d13;s9s19;s10;s11;s20;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:-2.284,-1.4087,0;-1.4191,-1.9107,0;-3.1542,-1.9118,0;-2.2858,-3.4138,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;-3.1595,-2.9169,0;1.0897,-4.0017,0;.0993,-4.1799,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5485,-3.4089,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.7341,-4.7664,0;-.206,-2.4597,0;3.0584,-3.6495,0;2.4606,-.2351,0;2.5912,.7997,0;-4.0253,-3.4175,0;-2.2836,-.9087,0;-.9862,-1.6604,0;-3.5867,-1.6608,0;-2.284,-3.9138,0;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.8694,-3.7924,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;

Duplicates CHEMBL5193072_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.sdf

Formula	C₂₁H₂₂ClNO₅
MW	403.86
InChIKey	LLMVPGIWVUJSPH-BDMWAWHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.3898
PSA	91.43
MR	110.38
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.89552
PM7_Total_Energy_ev	-4803.86455
PM7_Electronic_Energy_ev	-40543.07826
PM7_Dipole_Debye	26.14842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.1
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	376.37
PM7_COSMO_Volue_cubic_ang	459.88
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	7.1
PM7_Energy_Gap_ev	5.903
PM7_Global_Hardness_ev	2.9515
PM7_Global_Softness_ev	0.338810774182619
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-0.737875
PM7_Electrophilicity_ev	2.915475563272912
OPENEYE_Name	(2~{S})-2-(3-chlorophenyl)-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-chroman-5-olate
SMILES	c1cc(cc(c1)Cl)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2
Canonical_SMILES	C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1cccc(c1)Cl)O
InChI	1/C21H22ClNO5/c1-23-6-5-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-3-2-4-12(22)7-11/h2-4,7-8,13,17-18,24-25,27H,5-6,9-10H2,1H3/f/h25h,23H
InChI_3D	1S/C21H22ClNO5/c1-23-6-5-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-3-2-4-12(22)7-11/h2-4,7-8,13,17-18,24-25,27H,5-6,9-10H2,1H3/p+1/t13-,17+,18+/m1/s1
AuxInfo	1/1/N:21,1,2,3,15,16,4,5,14,17,7,12,18,11,10,13,20,19,8,6,9,28,22,26,25,23,27,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d6s8;d5s6;s5d8;d3s4;s6;s13;;s15;;s8s15;s7s14;s17s18;;s16s17s21;d13;s9s19;s10;s11;s20;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:-2.284,-1.4087,0;-1.4191,-1.9107,0;-3.1542,-1.9118,0;-2.2858,-3.4138,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;-3.1595,-2.9169,0;1.0897,-4.0017,0;.0993,-4.1799,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5485,-3.4089,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.7341,-4.7664,0;-.206,-2.4597,0;3.0584,-3.6495,0;2.4606,-.2351,0;2.5912,.7997,0;-4.0253,-3.4175,0;-2.2836,-.9087,0;-.9862,-1.6604,0;-3.5867,-1.6608,0;-2.284,-3.9138,0;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.8694,-3.7924,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;
Duplicates	CHEMBL5193072_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193072_s0_p7.sdf