CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190531_s0_p7 (2532771)

Formula C₂₂H₂₅NO₅

MW 383.44

InChIKey IKMLTMFWMJPBIL-BDMWAWHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

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 1.3

logP 3.0448

PSA 91.43

MR 110.336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.91547

PM7_Total_Energy_ev -4700.41829

PM7_Electronic_Energy_ev -40539.82923

PM7_Dipole_Debye 27.55235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.002

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 376.54

PM7_COSMO_Volue_cubic_ang 456.89

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 7.002

PM7_Energy_Gap_ev 5.834

PM7_Global_Hardness_ev 2.917

PM7_Global_Softness_ev 0.34281796366129585

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -0.72925

PM7_Electrophilicity_ev 2.8603402468289336

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

SMILES c1cc(cc(c1)C)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)C)O

InChI 1/C22H25NO5/c1-12-4-3-5-13(8-12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-6-7-23(2)11-18(14)27/h3-5,8-9,14,18-19,24-25,27H,6-7,10-11H2,1-2H3/f/h25h,23H

InChI_3D 1S/C22H25NO5/c1-12-4-3-5-13(8-12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-6-7-23(2)11-18(14)27/h3-5,8-9,14,18-19,24-25,27H,6-7,10-11H2,1-2H3/p+1/t14-,18+,19+/m1/s1

AuxInfo 1/1/N:21,22,1,3,2,15,16,4,5,14,17,9,7,18,12,11,13,20,19,8,6,10,23,27,26,24,28,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d6s8;d5s6;s5d8;s6;s13;;s15;;s8s15;s7s14;s17s18;s9;;s16s17s22;d13;s10s19;s11;s12;s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;s23;/rC:-3.8009,-2.5431,0;-2.9316,-3.0376,0;-3.8044,-1.538,0;-2.0694,-1.5319,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-2.0659,-2.537,0;1.1236,-1.3417,0;-2.9387,-1.0272,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;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;-2.9422,-.0272,0;-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;-4.2326,-2.7953,0;-2.9299,-3.5376,0;-4.239,-1.2908,0;-1.6365,-1.2816,0;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;-3.4422,-.029,0;-2.4422,-.0255,0;-2.944,.4728,0;-.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 CHEMBL5190531_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.sdf

Formula	C₂₂H₂₅NO₅
MW	383.44
InChIKey	IKMLTMFWMJPBIL-BDMWAWHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
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	1.3
logP	3.0448
PSA	91.43
MR	110.336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.91547
PM7_Total_Energy_ev	-4700.41829
PM7_Electronic_Energy_ev	-40539.82923
PM7_Dipole_Debye	27.55235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.002
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	376.54
PM7_COSMO_Volue_cubic_ang	456.89
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	7.002
PM7_Energy_Gap_ev	5.834
PM7_Global_Hardness_ev	2.917
PM7_Global_Softness_ev	0.34281796366129585
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-0.72925
PM7_Electrophilicity_ev	2.8603402468289336
OPENEYE_Name	(2~{S})-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-2-(m-tolyl)-4-oxo-chroman-5-olate
SMILES	c1cc(cc(c1)C)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)C)O
InChI	1/C22H25NO5/c1-12-4-3-5-13(8-12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-6-7-23(2)11-18(14)27/h3-5,8-9,14,18-19,24-25,27H,6-7,10-11H2,1-2H3/f/h25h,23H
InChI_3D	1S/C22H25NO5/c1-12-4-3-5-13(8-12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-6-7-23(2)11-18(14)27/h3-5,8-9,14,18-19,24-25,27H,6-7,10-11H2,1-2H3/p+1/t14-,18+,19+/m1/s1
AuxInfo	1/1/N:21,22,1,3,2,15,16,4,5,14,17,9,7,18,12,11,13,20,19,8,6,10,23,27,26,24,28,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d6s8;d5s6;s5d8;s6;s13;;s15;;s8s15;s7s14;s17s18;s9;;s16s17s22;d13;s10s19;s11;s12;s20;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;s23;/rC:-3.8009,-2.5431,0;-2.9316,-3.0376,0;-3.8044,-1.538,0;-2.0694,-1.5319,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-2.0659,-2.537,0;1.1236,-1.3417,0;-2.9387,-1.0272,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;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;-2.9422,-.0272,0;-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;-4.2326,-2.7953,0;-2.9299,-3.5376,0;-4.239,-1.2908,0;-1.6365,-1.2816,0;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;-3.4422,-.029,0;-2.4422,-.0255,0;-2.944,.4728,0;-.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	CHEMBL5190531_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190531_s0_p7.sdf