CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198209_s0_p7 (2541132)

Formula C₂₃H₂₇NO₅

MW 397.47

InChIKey AXVQOIZQSFRPKE-JIWIWTONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

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 1.66

logP 3.2988

PSA 91.43

MR 115.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.12869

PM7_Total_Energy_ev -4850.28979

PM7_Electronic_Energy_ev -43257.11205

PM7_Dipole_Debye 27.14283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.007

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 389.04

PM7_COSMO_Volue_cubic_ang 477.58

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 7.007

PM7_Energy_Gap_ev 5.839

PM7_Global_Hardness_ev 2.9195

PM7_Global_Softness_ev 0.34252440486384655

PM7_Chemical_Potential_ev -4.0875

PM7_Electronigativity_ev 4.0875

PM7_Back_Donation_Energy_ev -0.729875

PM7_Electrophilicity_ev 2.8613900068504883

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

SMILES c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2)CC

Canonical_SMILES CCc1ccccc1[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@@H]1CC[N@@H+](C[C@@H]1O)C

InChI 1/C23H27NO5/c1-3-13-6-4-5-7-14(13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-8-9-24(2)12-19(15)28/h4-7,10,15,19-20,25-26,28H,3,8-9,11-12H2,1-2H3/f/h26h,24H

InChI_3D 1S/C23H27NO5/c1-3-13-6-4-5-7-14(13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-8-9-24(2)12-19(15)28/h4-7,10,15,19-20,25-26,28H,3,8-9,11-12H2,1-2H3/p+1/t15-,19+,20+/m1/s1

AuxInfo 1/1/N:21,22,23,2,1,4,3,15,16,5,14,17,9,7,18,12,11,13,20,19,8,6,10,24,28,27,25,29,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d6s8;d5s6;s5d8;s6;s13;;s15;;s8s15;s7s14;s17s18;;;s9s21;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;s23;s23;s28;s29;s24;/rC:-2.2818,-1.4072,0;-3.1497,-1.904,0;-1.4147,-1.9055,0;-3.1506,-2.9092,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;-2.2835,-3.4176,0;.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;-2.2853,-5.4176,0;-1.1275,3.3488,0;-2.2844,-4.4176,0;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;-2.2813,-.9072,0;-3.5821,-1.653,0;-.9818,-1.6553,0;-3.5846,-3.1575,0;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;-2.7853,-5.4172,0;-1.7853,-5.4181,0;-2.2858,-5.9176,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.7844,-4.4172,0;-1.7844,-4.4181,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;

Duplicates CHEMBL5198209_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.sdf

Formula	C₂₃H₂₇NO₅
MW	397.47
InChIKey	AXVQOIZQSFRPKE-JIWIWTONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
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	1.66
logP	3.2988
PSA	91.43
MR	115.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.12869
PM7_Total_Energy_ev	-4850.28979
PM7_Electronic_Energy_ev	-43257.11205
PM7_Dipole_Debye	27.14283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.007
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	389.04
PM7_COSMO_Volue_cubic_ang	477.58
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	7.007
PM7_Energy_Gap_ev	5.839
PM7_Global_Hardness_ev	2.9195
PM7_Global_Softness_ev	0.34252440486384655
PM7_Chemical_Potential_ev	-4.0875
PM7_Electronigativity_ev	4.0875
PM7_Back_Donation_Energy_ev	-0.729875
PM7_Electrophilicity_ev	2.8613900068504883
OPENEYE_Name	(2~{S})-2-(2-ethylphenyl)-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-chroman-5-olate
SMILES	c1ccc(c(c1)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2)CC
Canonical_SMILES	CCc1ccccc1[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@@H]1CC[N@@H+](C[C@@H]1O)C
InChI	1/C23H27NO5/c1-3-13-6-4-5-7-14(13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-8-9-24(2)12-19(15)28/h4-7,10,15,19-20,25-26,28H,3,8-9,11-12H2,1-2H3/f/h26h,24H
InChI_3D	1S/C23H27NO5/c1-3-13-6-4-5-7-14(13)20-11-18(27)22-17(26)10-16(25)21(23(22)29-20)15-8-9-24(2)12-19(15)28/h4-7,10,15,19-20,25-26,28H,3,8-9,11-12H2,1-2H3/p+1/t15-,19+,20+/m1/s1
AuxInfo	1/1/N:21,22,23,2,1,4,3,15,16,5,14,17,9,7,18,12,11,13,20,19,8,6,10,24,28,27,25,29,26/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d6s8;d5s6;s5d8;s6;s13;;s15;;s8s15;s7s14;s17s18;;;s9s21;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;s23;s23;s28;s29;s24;/rC:-2.2818,-1.4072,0;-3.1497,-1.904,0;-1.4147,-1.9055,0;-3.1506,-2.9092,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;-2.2835,-3.4176,0;.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;-2.2853,-5.4176,0;-1.1275,3.3488,0;-2.2844,-4.4176,0;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;-2.2813,-.9072,0;-3.5821,-1.653,0;-.9818,-1.6553,0;-3.5846,-3.1575,0;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;-2.7853,-5.4172,0;-1.7853,-5.4181,0;-2.2858,-5.9176,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.7844,-4.4172,0;-1.7844,-4.4181,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;
Duplicates	CHEMBL5198209_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198209_s0_p7.sdf