CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101754_s0 (1888)

Formula C₂₀H₂₅NO₅

MW 359.42

InChIKey QDSHPKRSXSWYQZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.8271

PSA 98.85

MR 99.0417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.63893

PM7_Total_Energy_ev -4457.30841

PM7_Electronic_Energy_ev -36974.23232

PM7_Dipole_Debye 6.28391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 351.7

PM7_COSMO_Volue_cubic_ang 437.51

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.576956368951362

OPENEYE_Name (2~{S})-2-[(1~{S},2~{E})-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid

SMILES c12c(c(c(c(c1N)CC=C3CCCC3C(C(=O)O)C)OC)C)COC2=O

Canonical_SMILES COc1c(C/C=C/2CCC[C@H]2[C@@H](C(=O)O)C)c(N)c2c(c1C)COC2=O

InChI 1/C20H25NO5/c1-10-15-9-26-20(24)16(15)17(21)14(18(10)25-3)8-7-12-5-4-6-13(12)11(2)19(22)23/h7,11,13H,4-6,8-9,21H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H25NO5/c1-10-15-9-26-20(24)16(15)17(21)14(18(10)25-3)8-7-12-5-4-6-13(12)11(2)19(22)23/h7,11,13H,4-6,8-9,21H2,1-3H3,(H,22,23)/b12-7+/t11-,13-/m0/s1

AuxInfo 1/1/N:16,17,18,13,12,14,9,19,11,3,20,8,15,4,2,1,5,6,10,7,21,23,25,22,26,24/E:(22,23)/F:16,17,18,13,12,14,9,19,11,3,20,8,15,4,2,1,5,6,10,7,21,25,23,22,26,24/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s8;s12;s13;s8s14;s3;;;s4s9;s10s15s17;s5;d7;d10;s7s11;s10;s6s18;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s21;s25;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-1.7292,-2.0024,0;-1.7306,-1.0024,0;-3.903,-2.2274,0;2.6938,1.3168,0;-.9191,-2.591,0;-1.2263,-3.5443,0;-2.2308,-3.5448,0;-2.5367,-2.5924,0;.868,2.5137,0;-3.5379,-.8611,0;-1.732,1.0008,0;-.8653,-.5012,0;-3.0373,-1.7268,0;.8674,-1.4979,0;3.0028,-1.2637,0;-3.9023,-3.2274,0;3.2858,.5022,0;-4.7693,-1.728,0;-.8675,1.5033,0;-2.164,-.753,0;2.4905,1.7736,0;3.1268,1.5668,0;-.462,-2.7936,0;-.6694,-2.1578,0;-1.278,-4.0416,0;-.7371,-3.6474,0;-2.7201,-3.6477,0;-2.1789,-4.0421,0;-2.9937,-2.7952,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.1051,-.6108,0;-3.9707,-1.1114,0;-3.7882,-.4282,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.6044,-1.4765,0;.4343,-1.7477,0;1.3003,-1.7481,0;-5.2022,-1.9783,0;

Duplicates CHEMBL101754_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.sdf

Formula	C₂₀H₂₅NO₅
MW	359.42
InChIKey	QDSHPKRSXSWYQZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.8271
PSA	98.85
MR	99.0417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.63893
PM7_Total_Energy_ev	-4457.30841
PM7_Electronic_Energy_ev	-36974.23232
PM7_Dipole_Debye	6.28391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	351.7
PM7_COSMO_Volue_cubic_ang	437.51
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.576956368951362
OPENEYE_Name	(2~{S})-2-[(1~{S},2~{E})-2-[2-(4-amino-6-methoxy-7-methyl-3-oxo-1~{H}-isobenzofuran-5-yl)ethylidene]cyclopentyl]propanoic acid
SMILES	c12c(c(c(c(c1N)CC=C3CCCC3C(C(=O)O)C)OC)C)COC2=O
Canonical_SMILES	COc1c(C/C=C/2CCC[C@H]2[C@@H](C(=O)O)C)c(N)c2c(c1C)COC2=O
InChI	1/C20H25NO5/c1-10-15-9-26-20(24)16(15)17(21)14(18(10)25-3)8-7-12-5-4-6-13(12)11(2)19(22)23/h7,11,13H,4-6,8-9,21H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H25NO5/c1-10-15-9-26-20(24)16(15)17(21)14(18(10)25-3)8-7-12-5-4-6-13(12)11(2)19(22)23/h7,11,13H,4-6,8-9,21H2,1-3H3,(H,22,23)/b12-7+/t11-,13-/m0/s1
AuxInfo	1/1/N:16,17,18,13,12,14,9,19,11,3,20,8,15,4,2,1,5,6,10,7,21,23,25,22,26,24/E:(22,23)/F:16,17,18,13,12,14,9,19,11,3,20,8,15,4,2,1,5,6,10,7,21,25,23,22,26,24/rA:51cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s1;;w8;;s2;s8;s12;s13;s8s14;s3;;;s4s9;s10s15s17;s5;d7;d10;s7s11;s10;s6s18;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s21;s25;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;;.868,-.4979,0;0,1.0058,0;2.6938,-.3126,0;-1.7292,-2.0024,0;-1.7306,-1.0024,0;-3.903,-2.2274,0;2.6938,1.3168,0;-.9191,-2.591,0;-1.2263,-3.5443,0;-2.2308,-3.5448,0;-2.5367,-2.5924,0;.868,2.5137,0;-3.5379,-.8611,0;-1.732,1.0008,0;-.8653,-.5012,0;-3.0373,-1.7268,0;.8674,-1.4979,0;3.0028,-1.2637,0;-3.9023,-3.2274,0;3.2858,.5022,0;-4.7693,-1.728,0;-.8675,1.5033,0;-2.164,-.753,0;2.4905,1.7736,0;3.1268,1.5668,0;-.462,-2.7936,0;-.6694,-2.1578,0;-1.278,-4.0416,0;-.7371,-3.6474,0;-2.7201,-3.6477,0;-2.1789,-4.0421,0;-2.9937,-2.7952,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;-3.1051,-.6108,0;-3.9707,-1.1114,0;-3.7882,-.4282,0;-1.4808,.5685,0;-2.1643,.7495,0;-1.9833,1.433,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.6044,-1.4765,0;.4343,-1.7477,0;1.3003,-1.7481,0;-5.2022,-1.9783,0;
Duplicates	CHEMBL101754_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101754_s0.sdf