CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197051_s0_p0 (2539902)

Formula C₂₁H₂₉NO₃

MW 343.47

InChIKey NOJHONHEDHFVAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.0901

PSA 47.56

MR 103.031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.20493

PM7_Total_Energy_ev -4042.77209

PM7_Electronic_Energy_ev -33271.13276

PM7_Dipole_Debye 2.38998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 377.62

PM7_COSMO_Volue_cubic_ang 431.58

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.6817602040816326

OPENEYE_Name (2~{S})-5-(cyclopentoxy)-6-methoxy-2-(4-piperidylmethyl)indan-1-one

SMILES c1c2c(cc(c1OC)OC3CCCC3)CC(C2=O)CC4CCNCC4

Canonical_SMILES COc1cc2c(cc1OC1CCCC1)C[C@@H](C2=O)CC1CCNCC1

InChI 1/C21H29NO3/c1-24-19-13-18-15(12-20(19)25-17-4-2-3-5-17)11-16(21(18)23)10-14-6-8-22-9-7-14/h12-14,16-17,22H,2-11H2,1H3

InChI_3D 1S/C21H29NO3/c1-24-19-13-18-15(12-20(19)25-17-4-2-3-5-17)11-16(21(18)23)10-14-6-8-22-9-7-14/h12-14,16-17,22H,2-11H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:20,9,10,11,12,13,14,15,16,21,8,2,1,18,4,17,19,3,5,6,7,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s9;s9;s10;;;s13;s14;s7s8;s13s14;s11s12;;s17s18;s15s16;d7;s6s19;s5s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:1.1611,-5.0637,0;3.1714,-5.1358,0;1.6885,-4.2141,0;2.6949,-4.2502,0;1.6276,-5.949,0;2.6327,-5.9851,0;1.4117,-3.2458,0;3.04,-3.3041,0;2.9199,-9.7814,0;1.9332,-9.9531,0;3.0637,-8.7903,0;1.4652,-9.0643,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;2.1657,-8.3503,0;.0963,-6.7586,0;1.1236,-1.3417,0;0,2.0104,0;.4723,-2.9029,0;3.0988,-6.8698,0;1.0957,-6.7958,0;.6614,-5.0461,0;3.6711,-5.1537,0;3.4892,-3.5237,0;3.3054,-2.8804,0;2.9534,-10.2802,0;3.4196,-9.8007,0;1.4689,-10.1388,0;2.0696,-10.4342,0;3.5485,-8.913,0;3.236,-8.321,0;1.1464,-8.6792,0;1.0492,-9.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5949,-2.324,0;-.321,-.3833,0;1.7735,-8.0402,0;.115,-6.259,0;.0777,-7.2583,0;-.4033,-6.74,0;.7402,-1.6627,0;1.5069,-1.0206,0;0,2.5104,0;

Duplicates CHEMBL5197051_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.sdf

Formula	C₂₁H₂₉NO₃
MW	343.47
InChIKey	NOJHONHEDHFVAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.0901
PSA	47.56
MR	103.031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.20493
PM7_Total_Energy_ev	-4042.77209
PM7_Electronic_Energy_ev	-33271.13276
PM7_Dipole_Debye	2.38998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	377.62
PM7_COSMO_Volue_cubic_ang	431.58
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.6817602040816326
OPENEYE_Name	(2~{S})-5-(cyclopentoxy)-6-methoxy-2-(4-piperidylmethyl)indan-1-one
SMILES	c1c2c(cc(c1OC)OC3CCCC3)CC(C2=O)CC4CCNCC4
Canonical_SMILES	COc1cc2c(cc1OC1CCCC1)C[C@@H](C2=O)CC1CCNCC1
InChI	1/C21H29NO3/c1-24-19-13-18-15(12-20(19)25-17-4-2-3-5-17)11-16(21(18)23)10-14-6-8-22-9-7-14/h12-14,16-17,22H,2-11H2,1H3
InChI_3D	1S/C21H29NO3/c1-24-19-13-18-15(12-20(19)25-17-4-2-3-5-17)11-16(21(18)23)10-14-6-8-22-9-7-14/h12-14,16-17,22H,2-11H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:20,9,10,11,12,13,14,15,16,21,8,2,1,18,4,17,19,3,5,6,7,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s9;s9;s10;;;s13;s14;s7s8;s13s14;s11s12;;s17s18;s15s16;d7;s6s19;s5s20;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:1.1611,-5.0637,0;3.1714,-5.1358,0;1.6885,-4.2141,0;2.6949,-4.2502,0;1.6276,-5.949,0;2.6327,-5.9851,0;1.4117,-3.2458,0;3.04,-3.3041,0;2.9199,-9.7814,0;1.9332,-9.9531,0;3.0637,-8.7903,0;1.4652,-9.0643,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;2.1657,-8.3503,0;.0963,-6.7586,0;1.1236,-1.3417,0;0,2.0104,0;.4723,-2.9029,0;3.0988,-6.8698,0;1.0957,-6.7958,0;.6614,-5.0461,0;3.6711,-5.1537,0;3.4892,-3.5237,0;3.3054,-2.8804,0;2.9534,-10.2802,0;3.4196,-9.8007,0;1.4689,-10.1388,0;2.0696,-10.4342,0;3.5485,-8.913,0;3.236,-8.321,0;1.1464,-8.6792,0;1.0492,-9.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5949,-2.324,0;-.321,-.3833,0;1.7735,-8.0402,0;.115,-6.259,0;.0777,-7.2583,0;-.4033,-6.74,0;.7402,-1.6627,0;1.5069,-1.0206,0;0,2.5104,0;
Duplicates	CHEMBL5197051_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197051_s0_p0.sdf