CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192860_s0_p7 (2535307)

Formula C₂₁H₂₉NO₅

MW 375.46

InChIKey YCMFMYPJKLTEBF-UJHBWGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

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 1.57

logP 2.944

PSA 91.43

MR 107.611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.76155

PM7_Total_Energy_ev -4632.20252

PM7_Electronic_Energy_ev -40843.2526

PM7_Dipole_Debye 27.56954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.982

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 367.98

PM7_COSMO_Volue_cubic_ang 457.76

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 6.982

PM7_Energy_Gap_ev 5.795

PM7_Global_Hardness_ev 2.8975

PM7_Global_Softness_ev 0.3451251078515962

PM7_Chemical_Potential_ev -4.0845

PM7_Electronigativity_ev 4.0845

PM7_Back_Donation_Energy_ev -0.724375

PM7_Electrophilicity_ev 2.878885289042278

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

SMILES c1c(c2c(c(c1O)C3CC[NH+](CC3O)C)OC(CC2=O)C4CCCCC4)[O-]

Canonical_SMILES C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)C1CCCCC1)O

InChI 1/C21H29NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h9,12-13,17-18,23-24,26H,2-8,10-11H2,1H3/f/h24h,22H

InChI_3D 1S/C21H29NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h9,12-13,17-18,23-24,26H,2-8,10-11H2,1H3/p+1/t13-,17+,18+/m1/s1

AuxInfo 1/1/N:21,9,10,11,12,13,14,15,1,8,16,18,17,6,5,7,20,19,3,2,4,22,26,25,23,27,24/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;;s9;s9;s10;s11;;s14;;s3s14;s12s13;s8s18;s16s17;;s15s16s21;d7;s4s19;s5;s6;s20;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:2.7612,-1.9444,0;1.4314,-3.0604,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;1.0897,-4.0017,0;.0993,-4.1799,0;-4.0443,-2.8941,0;-3.4006,-3.6595,0;-3.7088,-1.9521,0;-2.4114,-3.4809,0;-2.7196,-1.7735,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0659,-2.537,0;-.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;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-4.4786,-2.6463,0;-4.3645,-3.2781,0;-3.8331,-3.9104,0;-3.2282,-4.1288,0;-3.7113,-1.4521,0;-4.2017,-1.8682,0;-2.4104,-3.9809,0;-1.919,-3.5677,0;-2.2886,-1.5201,0;-2.8934,-1.3047,0;-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;-1.7468,-2.1521,0;-.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 CHEMBL5192860_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.sdf

Formula	C₂₁H₂₉NO₅
MW	375.46
InChIKey	YCMFMYPJKLTEBF-UJHBWGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
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	1.57
logP	2.944
PSA	91.43
MR	107.611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.76155
PM7_Total_Energy_ev	-4632.20252
PM7_Electronic_Energy_ev	-40843.2526
PM7_Dipole_Debye	27.56954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.982
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	367.98
PM7_COSMO_Volue_cubic_ang	457.76
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	6.982
PM7_Energy_Gap_ev	5.795
PM7_Global_Hardness_ev	2.8975
PM7_Global_Softness_ev	0.3451251078515962
PM7_Chemical_Potential_ev	-4.0845
PM7_Electronigativity_ev	4.0845
PM7_Back_Donation_Energy_ev	-0.724375
PM7_Electrophilicity_ev	2.878885289042278
OPENEYE_Name	(2~{S})-2-cyclohexyl-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-chroman-5-olate
SMILES	c1c(c2c(c(c1O)C3CC[NH+](CC3O)C)OC(CC2=O)C4CCCCC4)[O-]
Canonical_SMILES	C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)C1CCCCC1)O
InChI	1/C21H29NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h9,12-13,17-18,23-24,26H,2-8,10-11H2,1H3/f/h24h,22H
InChI_3D	1S/C21H29NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h9,12-13,17-18,23-24,26H,2-8,10-11H2,1H3/p+1/t13-,17+,18+/m1/s1
AuxInfo	1/1/N:21,9,10,11,12,13,14,15,1,8,16,18,17,6,5,7,20,19,3,2,4,22,26,25,23,27,24/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;d1s2;s1d3;s2;s7;;s9;s9;s10;s11;;s14;;s3s14;s12s13;s8s18;s16s17;;s15s16s21;d7;s4s19;s5;s6;s20;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:2.7612,-1.9444,0;1.4314,-3.0604,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;1.0897,-4.0017,0;.0993,-4.1799,0;-4.0443,-2.8941,0;-3.4006,-3.6595,0;-3.7088,-1.9521,0;-2.4114,-3.4809,0;-2.7196,-1.7735,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0659,-2.537,0;-.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;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-4.4786,-2.6463,0;-4.3645,-3.2781,0;-3.8331,-3.9104,0;-3.2282,-4.1288,0;-3.7113,-1.4521,0;-4.2017,-1.8682,0;-2.4104,-3.9809,0;-1.919,-3.5677,0;-2.2886,-1.5201,0;-2.8934,-1.3047,0;-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;-1.7468,-2.1521,0;-.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	CHEMBL5192860_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p7.sdf