CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194888_s0_p7 (2537540)

Formula C₂₁H₂₂ClNO₅

MW 403.86

InChIKey OOPYJTJOYPOYMG-YSKJXFDONA-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 -129.50941

PM7_Total_Energy_ev -4804.00692

PM7_Electronic_Energy_ev -40676.99949

PM7_Dipole_Debye 26.71605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.111

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 382.48

PM7_COSMO_Volue_cubic_ang 457.99

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 7.111

PM7_Energy_Gap_ev 5.953

PM7_Global_Hardness_ev 2.9765

PM7_Global_Softness_ev 0.3359650596337981

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -0.744125

PM7_Electrophilicity_ev 2.8715085251133883

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

SMILES c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3[O-])O)C4C[NH+](CCC4O)C)O2)Cl

Canonical_SMILES C[N@@H+]1CC[C@@H]([C@@H](C1)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1Cl)O)O

InChI 1/C21H22ClNO5/c1-23-7-6-14(24)12(10-23)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,14,18,24-26H,6-7,9-10H2,1H3/f/h26h,23H

InChI_3D 1S/C21H22ClNO5/c1-23-7-6-14(24)12(10-23)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,14,18,24-26H,6-7,9-10H2,1H3/p+1/t12-,14+,18+/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,15,16,5,14,17,7,18,12,20,11,10,13,19,8,6,9,28,22,27,26,25,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d6s8;d5s6;s5d8;d4s7;s6;s13;;s15;;s8s17;s7s14;s15s18;;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:3.527,6.7052,0;2.6656,7.2131,0;3.5237,5.7052,0;1.7919,6.716,0;4.232,.2056,0;3.9339,1.9158,0;2.65,5.208,0;2.5912,.7997,0;2.9419,1.7437,0;4.5727,1.1464,0;3.2413,.0323,0;1.7797,5.7109,0;4.2791,2.856,0;3.6364,3.6303,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6442,3.458,0;;-1.1275,3.3488,0;0,2.0104,0;5.2646,3.0256,0;2.2947,2.5114,0;5.5578,1.3183,0;2.9009,-.908,0;-1.1236,-1.3417,0;.9106,5.2163,0;3.9616,6.9525,0;2.6694,7.7131,0;3.9555,5.4531,0;1.3612,6.97,0;4.5534,-.1774,0;3.467,4.1008,0;4.0705,3.8784,0;-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;1.0376,.0273,0;2.1522,3.5468,0;.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.2229,-1.2905,0;-.9521,-1.8113,0;.3221,2.3928,0;

Duplicates CHEMBL5194888_s0_p7;CHEMBL5208357_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.sdf

Formula	C₂₁H₂₂ClNO₅
MW	403.86
InChIKey	OOPYJTJOYPOYMG-YSKJXFDONA-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	-129.50941
PM7_Total_Energy_ev	-4804.00692
PM7_Electronic_Energy_ev	-40676.99949
PM7_Dipole_Debye	26.71605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.111
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	382.48
PM7_COSMO_Volue_cubic_ang	457.99
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	7.111
PM7_Energy_Gap_ev	5.953
PM7_Global_Hardness_ev	2.9765
PM7_Global_Softness_ev	0.3359650596337981
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-0.744125
PM7_Electrophilicity_ev	2.8715085251133883
OPENEYE_Name	(2~{S})-2-(2-chlorophenyl)-7-hydroxy-8-[(1~{R},3~{R},4~{S})-4-hydroxy-1-methyl-piperidin-1-ium-3-yl]-4-oxo-chroman-5-olate
SMILES	c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3[O-])O)C4C[NH+](CCC4O)C)O2)Cl
Canonical_SMILES	C[N@@H+]1CC[C@@H]([C@@H](C1)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1Cl)O)O
InChI	1/C21H22ClNO5/c1-23-7-6-14(24)12(10-23)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,14,18,24-26H,6-7,9-10H2,1H3/f/h26h,23H
InChI_3D	1S/C21H22ClNO5/c1-23-7-6-14(24)12(10-23)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,14,18,24-26H,6-7,9-10H2,1H3/p+1/t12-,14+,18+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,15,16,5,14,17,7,18,12,20,11,10,13,19,8,6,9,28,22,27,26,25,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d6s8;d5s6;s5d8;d4s7;s6;s13;;s15;;s8s17;s7s14;s15s18;;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:3.527,6.7052,0;2.6656,7.2131,0;3.5237,5.7052,0;1.7919,6.716,0;4.232,.2056,0;3.9339,1.9158,0;2.65,5.208,0;2.5912,.7997,0;2.9419,1.7437,0;4.5727,1.1464,0;3.2413,.0323,0;1.7797,5.7109,0;4.2791,2.856,0;3.6364,3.6303,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6442,3.458,0;;-1.1275,3.3488,0;0,2.0104,0;5.2646,3.0256,0;2.2947,2.5114,0;5.5578,1.3183,0;2.9009,-.908,0;-1.1236,-1.3417,0;.9106,5.2163,0;3.9616,6.9525,0;2.6694,7.7131,0;3.9555,5.4531,0;1.3612,6.97,0;4.5534,-.1774,0;3.467,4.1008,0;4.0705,3.8784,0;-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;1.0376,.0273,0;2.1522,3.5468,0;.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.2229,-1.2905,0;-.9521,-1.8113,0;.3221,2.3928,0;
Duplicates	CHEMBL5194888_s0_p7;CHEMBL5208357_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194888_s0_p7.sdf