CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189485_s0_p7 (2531568)

Formula C₂₁H₂₀ClNO₄

MW 385.85

InChIKey SYSXPHJCGMCGOY-BDMWAWHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.0764

PSA 71.2

MR 109.095

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.27778

PM7_Total_Energy_ev -4481.25239

PM7_Electronic_Energy_ev -36629.47991

PM7_Dipole_Debye 29.28466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.049

PM7_LUMO_Energy_ev -1.513

PM7_COSMO_Area_square_ang 366.19

PM7_COSMO_Volue_cubic_ang 444.58

PM7_Electron_Affinity_ev 1.513

PM7_Ionization_Energy_ev 7.049

PM7_Energy_Gap_ev 5.536

PM7_Global_Hardness_ev 2.768

PM7_Global_Softness_ev 0.36127167630057805

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -0.692

PM7_Electrophilicity_ev 3.310505960982659

OPENEYE_Name (3~{R})-3-(2-chlorophenyl)-6-hydroxy-5-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1-oxo-isochroman-8-olate

SMILES c1ccc(c(c1)C2Cc3c(c(cc(c3C(=O)O2)[O-])O)C4=CC[NH+](CC4)C)Cl

Canonical_SMILES C[N@@H+]1CCC(=CC1)c1c(O)cc(c2c1C[C@@H](OC2=O)c1ccccc1Cl)O

InChI 1/C21H20ClNO4/c1-23-8-6-12(7-9-23)19-14-10-18(13-4-2-3-5-15(13)22)27-21(26)20(14)17(25)11-16(19)24/h2-6,11,18,24-25H,7-10H2,1H3/f/h25h,23H

InChI_3D 1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)19-14-10-18(13-4-2-3-5-15(13)22)27-21(26)20(14)17(25)11-16(19)24/h2-6,11,18,24-25H,7-10H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,13,18,17,19,16,5,14,8,9,12,10,11,20,6,7,15,27,22,25,26,23,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOO-ClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s7;d5s6;s5d7;d4s8;;s6d13;s7;s9;s13;s14;s18;s8s16;;s17s19s21;d15;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s25;s22;/rC:-4.9207,-3.5346,0;-5.5667,-2.7712,0;-3.9356,-3.3625,0;-5.2241,-1.8262,0;.8688,-3.253,0;0,-1.75,0;-.8686,-3.254,0;-3.5929,-2.4175,0;-.8677,-2.2471,0;.8683,-2.2473,0;.001,-3.7616,0;-4.2355,-1.6446,0;-.8675,.4975,0;;-1.7362,-3.7596,0;-1.7346,-1.7455,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-2.6078,-2.2456,0;-1.1275,3.3488,0;0,2.0104,0;-1.7355,-4.7596,0;-2.6086,-3.2526,0;1.7333,-1.7456,0;.0019,-4.7616,0;-3.8946,-.7044,0;-5.0911,-4.0046,0;-6.0588,-2.8594,0;-3.6142,-3.7456,0;-5.5471,-1.4445,0;1.3027,-3.5015,0;-1.3001,.2469,0;-2.055,-1.3616,0;-1.4125,-1.3631,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7776,-1.7753,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1668,-1.9948,0;.3221,2.3928,0;

Duplicates CHEMBL5189485_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.sdf

Formula	C₂₁H₂₀ClNO₄
MW	385.85
InChIKey	SYSXPHJCGMCGOY-BDMWAWHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.0764
PSA	71.2
MR	109.095
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.27778
PM7_Total_Energy_ev	-4481.25239
PM7_Electronic_Energy_ev	-36629.47991
PM7_Dipole_Debye	29.28466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.049
PM7_LUMO_Energy_ev	-1.513
PM7_COSMO_Area_square_ang	366.19
PM7_COSMO_Volue_cubic_ang	444.58
PM7_Electron_Affinity_ev	1.513
PM7_Ionization_Energy_ev	7.049
PM7_Energy_Gap_ev	5.536
PM7_Global_Hardness_ev	2.768
PM7_Global_Softness_ev	0.36127167630057805
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-0.692
PM7_Electrophilicity_ev	3.310505960982659
OPENEYE_Name	(3~{R})-3-(2-chlorophenyl)-6-hydroxy-5-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]-1-oxo-isochroman-8-olate
SMILES	c1ccc(c(c1)C2Cc3c(c(cc(c3C(=O)O2)[O-])O)C4=CC[NH+](CC4)C)Cl
Canonical_SMILES	C[N@@H+]1CCC(=CC1)c1c(O)cc(c2c1C[C@@H](OC2=O)c1ccccc1Cl)O
InChI	1/C21H20ClNO4/c1-23-8-6-12(7-9-23)19-14-10-18(13-4-2-3-5-15(13)22)27-21(26)20(14)17(25)11-16(19)24/h2-6,11,18,24-25H,7-10H2,1H3/f/h25h,23H
InChI_3D	1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)19-14-10-18(13-4-2-3-5-15(13)22)27-21(26)20(14)17(25)11-16(19)24/h2-6,11,18,24-25H,7-10H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,13,18,17,19,16,5,14,8,9,12,10,11,20,6,7,15,27,22,25,26,23,24/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+OOOO-ClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s7;d5s6;s5d7;d4s8;;s6d13;s7;s9;s13;s14;s18;s8s16;;s17s19s21;d15;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s25;s22;/rC:-4.9207,-3.5346,0;-5.5667,-2.7712,0;-3.9356,-3.3625,0;-5.2241,-1.8262,0;.8688,-3.253,0;0,-1.75,0;-.8686,-3.254,0;-3.5929,-2.4175,0;-.8677,-2.2471,0;.8683,-2.2473,0;.001,-3.7616,0;-4.2355,-1.6446,0;-.8675,.4975,0;;-1.7362,-3.7596,0;-1.7346,-1.7455,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-2.6078,-2.2456,0;-1.1275,3.3488,0;0,2.0104,0;-1.7355,-4.7596,0;-2.6086,-3.2526,0;1.7333,-1.7456,0;.0019,-4.7616,0;-3.8946,-.7044,0;-5.0911,-4.0046,0;-6.0588,-2.8594,0;-3.6142,-3.7456,0;-5.5471,-1.4445,0;1.3027,-3.5015,0;-1.3001,.2469,0;-2.055,-1.3616,0;-1.4125,-1.3631,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7776,-1.7753,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.1668,-1.9948,0;.3221,2.3928,0;
Duplicates	CHEMBL5189485_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189485_s0_p7.sdf