CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105352 (5549)

Formula C₂₀H₂₂N₂O₃

MW 338.41

InChIKey YTRVZNHAMCBMCT-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.8078

PSA 78.43

MR 94.0619

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.16714

PM7_Total_Energy_ev -4011.06401

PM7_Electronic_Energy_ev -32131.67236

PM7_Dipole_Debye 5.65812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 352.15

PM7_COSMO_Volue_cubic_ang 416.62

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 9.125

PM7_Global_Hardness_ev 4.5625

PM7_Global_Softness_ev 0.2191780821917808

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.140625

PM7_Electrophilicity_ev 2.496082876712329

OPENEYE_Name 2-(hydroxycarbamoyl)-~{N}-(3-phenylpropyl)indane-2-carboxamide

SMILES c1ccc(cc1)CCCNC(=O)C2(Cc3ccccc3C2)C(=O)NO

Canonical_SMILES ONC(=O)C1(Cc2c(C1)cccc2)C(=O)NCCCc1ccccc1

InChI 1/C20H22N2O3/c23-18(21-12-6-9-15-7-2-1-3-8-15)20(19(24)22-25)13-16-10-4-5-11-17(16)14-20/h1-5,7-8,10-11,25H,6,9,12-14H2,(H,21,23)(H,22,24)/f/h21-22H

InChI_3D 1S/C20H22N2O3/c23-18(21-12-6-9-15-7-2-1-3-8-15)20(19(24)22-25)13-16-10-4-5-11-17(16)14-20/h1-5,7-8,10-11,25H,6,9,12-14H2,(H,21,23)(H,22,24)

AuxInfo 1/1/N:1,4,5,2,3,19,8,9,18,6,7,20,15,16,12,10,11,13,14,17,21,22,23,24,25/E:(2,3)(4,5)(7,8)(10,11)(13,14)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s13s14s15s16;s12;s18;s19;s13s20;s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:8.8445,5.6677,0;;0,-1.0058,0;9.0553,4.6902,0;7.8943,5.9794,0;.868,.5079,0;.868,-1.5037,0;8.3084,4.0175,0;7.1473,5.3068,0;1.736,0,0;1.736,-1.0071,0;7.3506,4.3224,0;4.5862,.6675,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.6075,3.6532,0;5.8644,2.984,0;5.1213,2.3148,0;4.3782,1.6456,0;4.3785,-2.6527,0;5.5373,.3585,0;5.5374,-1.3655,0;5.1216,-3.3218,0;9.216,6.0023,0;-.4337,.2487,0;-.4327,-1.2564,0;9.5311,4.5364,0;7.791,6.4686,0;.868,1.0079,0;.8677,-2.0037,0;8.4138,3.5287,0;6.6722,5.4626,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.9421,3.2816,0;6.2729,4.0247,0;6.199,2.6125,0;5.5298,3.3555,0;5.4559,1.9433,0;4.7867,2.6864,0;3.9027,1.8001,0;3.9029,-2.8072,0;5.0177,-3.8109,0;

Duplicates CHEMBL105352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.sdf

Formula	C₂₀H₂₂N₂O₃
MW	338.41
InChIKey	YTRVZNHAMCBMCT-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.8078
PSA	78.43
MR	94.0619
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.16714
PM7_Total_Energy_ev	-4011.06401
PM7_Electronic_Energy_ev	-32131.67236
PM7_Dipole_Debye	5.65812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	352.15
PM7_COSMO_Volue_cubic_ang	416.62
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	9.125
PM7_Global_Hardness_ev	4.5625
PM7_Global_Softness_ev	0.2191780821917808
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.140625
PM7_Electrophilicity_ev	2.496082876712329
OPENEYE_Name	2-(hydroxycarbamoyl)-~{N}-(3-phenylpropyl)indane-2-carboxamide
SMILES	c1ccc(cc1)CCCNC(=O)C2(Cc3ccccc3C2)C(=O)NO
Canonical_SMILES	ONC(=O)C1(Cc2c(C1)cccc2)C(=O)NCCCc1ccccc1
InChI	1/C20H22N2O3/c23-18(21-12-6-9-15-7-2-1-3-8-15)20(19(24)22-25)13-16-10-4-5-11-17(16)14-20/h1-5,7-8,10-11,25H,6,9,12-14H2,(H,21,23)(H,22,24)/f/h21-22H
InChI_3D	1S/C20H22N2O3/c23-18(21-12-6-9-15-7-2-1-3-8-15)20(19(24)22-25)13-16-10-4-5-11-17(16)14-20/h1-5,7-8,10-11,25H,6,9,12-14H2,(H,21,23)(H,22,24)
AuxInfo	1/1/N:1,4,5,2,3,19,8,9,18,6,7,20,15,16,12,10,11,13,14,17,21,22,23,24,25/E:(2,3)(4,5)(7,8)(10,11)(13,14)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s13s14s15s16;s12;s18;s19;s13s20;s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:8.8445,5.6677,0;;0,-1.0058,0;9.0553,4.6902,0;7.8943,5.9794,0;.868,.5079,0;.868,-1.5037,0;8.3084,4.0175,0;7.1473,5.3068,0;1.736,0,0;1.736,-1.0071,0;7.3506,4.3224,0;4.5862,.6675,0;4.5863,-1.6745,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.6075,3.6532,0;5.8644,2.984,0;5.1213,2.3148,0;4.3782,1.6456,0;4.3785,-2.6527,0;5.5373,.3585,0;5.5374,-1.3655,0;5.1216,-3.3218,0;9.216,6.0023,0;-.4337,.2487,0;-.4327,-1.2564,0;9.5311,4.5364,0;7.791,6.4686,0;.868,1.0079,0;.8677,-2.0037,0;8.4138,3.5287,0;6.6722,5.4626,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;6.9421,3.2816,0;6.2729,4.0247,0;6.199,2.6125,0;5.5298,3.3555,0;5.4559,1.9433,0;4.7867,2.6864,0;3.9027,1.8001,0;3.9029,-2.8072,0;5.0177,-3.8109,0;
Duplicates	CHEMBL105352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105352.sdf