CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192860_s0_p0 (2535306)

Formula C₂₁H₂₉NO₅

MW 375.46

InChIKey YCMFMYPJKLTEBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

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 1.37

logP 2.7298

PSA 90.23

MR 106.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.38616

PM7_Total_Energy_ev -4634.49841

PM7_Electronic_Energy_ev -40813.08479

PM7_Dipole_Debye 3.02311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 368.71

PM7_COSMO_Volue_cubic_ang 453.02

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 2.6036780800500314

OPENEYE_Name (2~{S})-2-cyclohexyl-5,7-dihydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-4-piperidyl]chroman-4-one

SMILES c1c(c2c(c(c1O)C3CCN(CC3O)C)OC(CC2=O)C4CCCCC4)O

Canonical_SMILES CN1CC[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

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/t13-,17+,18+/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.8873,-4.1194,0;2.9533,-.1501,0;2.7627,1.2694,0;

Duplicates CHEMBL5192860_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.sdf

Formula	C₂₁H₂₉NO₅
MW	375.46
InChIKey	YCMFMYPJKLTEBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
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	1.37
logP	2.7298
PSA	90.23
MR	106.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.38616
PM7_Total_Energy_ev	-4634.49841
PM7_Electronic_Energy_ev	-40813.08479
PM7_Dipole_Debye	3.02311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	368.71
PM7_COSMO_Volue_cubic_ang	453.02
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	2.6036780800500314
OPENEYE_Name	(2~{S})-2-cyclohexyl-5,7-dihydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-4-piperidyl]chroman-4-one
SMILES	c1c(c2c(c(c1O)C3CCN(CC3O)C)OC(CC2=O)C4CCCCC4)O
Canonical_SMILES	CN1CC[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
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/t13-,17+,18+/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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;0,3.0104,0;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.8873,-4.1194,0;2.9533,-.1501,0;2.7627,1.2694,0;
Duplicates	CHEMBL5192860_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192860_s0_p0.sdf