CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185047_s0_p7 (2526805)

Formula C₂₁H₂₂ClNO₅

MW 403.86

InChIKey IFUXOVRDQZEGPB-BDMWAWHFNA-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 -127.9421

PM7_Total_Energy_ev -4803.79997

PM7_Electronic_Energy_ev -40987.19857

PM7_Dipole_Debye 26.81186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.013

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 365.36

PM7_COSMO_Volue_cubic_ang 454.6

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 7.013

PM7_Energy_Gap_ev 5.911

PM7_Global_Hardness_ev 2.9555

PM7_Global_Softness_ev 0.33835222466587717

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -0.738875

PM7_Electrophilicity_ev 2.78519814752157

OPENEYE_Name (2~{S})-2-(2-chlorophenyl)-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)Cl

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

InChI 1/C21H22ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,17-18,24-25,27H,6-7,9-10H2,1H3/f/h25h,23H

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

AuxInfo 1/1/N:21,1,2,3,4,15,16,5,14,17,7,18,12,11,10,13,20,19,8,6,9,28,22,26,25,23,27,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d6s8;d5s6;s5d8;d4s7;s6;s13;;s15;;s8s15;s7s14;s17s18;;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:-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;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;-2.2835,-3.4176,0;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;-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;-2.2844,-4.4176,0;-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;-.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 CHEMBL5185047_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.sdf

Formula	C₂₁H₂₂ClNO₅
MW	403.86
InChIKey	IFUXOVRDQZEGPB-BDMWAWHFNA-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	-127.9421
PM7_Total_Energy_ev	-4803.79997
PM7_Electronic_Energy_ev	-40987.19857
PM7_Dipole_Debye	26.81186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.013
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	365.36
PM7_COSMO_Volue_cubic_ang	454.6
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	7.013
PM7_Energy_Gap_ev	5.911
PM7_Global_Hardness_ev	2.9555
PM7_Global_Softness_ev	0.33835222466587717
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-0.738875
PM7_Electrophilicity_ev	2.78519814752157
OPENEYE_Name	(2~{S})-2-(2-chlorophenyl)-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)Cl
Canonical_SMILES	C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1Cl)O
InChI	1/C21H22ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,17-18,24-25,27H,6-7,9-10H2,1H3/f/h25h,23H
InChI_3D	1S/C21H22ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8,12,17-18,24-25,27H,6-7,9-10H2,1H3/p+1/t12-,17+,18+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,15,16,5,14,17,7,18,12,11,10,13,20,19,8,6,9,28,22,26,25,23,27,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d6s8;d5s6;s5d8;d4s7;s6;s13;;s15;;s8s15;s7s14;s17s18;;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:-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;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;-2.2835,-3.4176,0;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;-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;-2.2844,-4.4176,0;-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;-.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	CHEMBL5185047_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185047_s0_p7.sdf