CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101692_p0 (1818)

Formula C₂₀H₂₇N₃O₃

MW 357.45

InChIKey KGDAOALFCOEYFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.1005

PSA 57.8

MR 109.166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.45815

PM7_Total_Energy_ev -4264.9102

PM7_Electronic_Energy_ev -33108.15757

PM7_Dipole_Debye 1.95458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 406.25

PM7_COSMO_Volue_cubic_ang 444.44

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -3.9505

PM7_Electronigativity_ev 3.9505

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 1.8128063944709025

OPENEYE_Name ethyl 4-[3-[4-(1~{H}-pyrrol-3-yl)phenoxy]propyl]piperazine-1-carboxylate

SMILES c1cc(ccc1c2cc[nH]c2)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1c[nH]cc1

InChI 1/C20H27N3O3/c1-2-25-20(24)23-13-11-22(12-14-23)10-3-15-26-19-6-4-17(5-7-19)18-8-9-21-16-18/h4-9,16,21H,2-3,10-15H2,1H3

InChI_3D 1S/C20H27N3O3/c1-2-25-20(24)23-13-11-22(12-14-23)10-3-15-26-19-6-4-17(5-7-19)18-8-9-21-16-18/h4-9,16,21H,2-3,10-15H2,1H3

AuxInfo 1/0/N:16,19,17,1,2,3,4,5,6,18,14,15,12,13,20,7,8,9,10,11,21,23,22,24,26,25/E:(4,5)(6,7)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7s8;s3d4;;;;s12;s13;;;s17;s16;s17;s6s7;s11s12s13;s14s15s18;d11;s10s20;s11s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.444,8.5139,0;5.4224,8.7205,0;5.255,7.1093,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;5.9266,7.8564,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0725,8.8485,0;5.625,9.1776,0;5.3589,6.6202,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;6.424,7.8055,0;

Duplicates CHEMBL101692_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.sdf

Formula	C₂₀H₂₇N₃O₃
MW	357.45
InChIKey	KGDAOALFCOEYFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.1005
PSA	57.8
MR	109.166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.45815
PM7_Total_Energy_ev	-4264.9102
PM7_Electronic_Energy_ev	-33108.15757
PM7_Dipole_Debye	1.95458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	406.25
PM7_COSMO_Volue_cubic_ang	444.44
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-3.9505
PM7_Electronigativity_ev	3.9505
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	1.8128063944709025
OPENEYE_Name	ethyl 4-[3-[4-(1~{H}-pyrrol-3-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1c2cc[nH]c2)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1c[nH]cc1
InChI	1/C20H27N3O3/c1-2-25-20(24)23-13-11-22(12-14-23)10-3-15-26-19-6-4-17(5-7-19)18-8-9-21-16-18/h4-9,16,21H,2-3,10-15H2,1H3
InChI_3D	1S/C20H27N3O3/c1-2-25-20(24)23-13-11-22(12-14-23)10-3-15-26-19-6-4-17(5-7-19)18-8-9-21-16-18/h4-9,16,21H,2-3,10-15H2,1H3
AuxInfo	1/0/N:16,19,17,1,2,3,4,5,6,18,14,15,12,13,20,7,8,9,10,11,21,23,22,24,26,25/E:(4,5)(6,7)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7s8;s3d4;;;;s12;s13;;;s17;s16;s17;s6s7;s11s12s13;s14s15s18;d11;s10s20;s11s19;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.444,8.5139,0;5.4224,8.7205,0;5.255,7.1093,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;5.9266,7.8564,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0725,8.8485,0;5.625,9.1776,0;5.3589,6.6202,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;6.424,7.8055,0;
Duplicates	CHEMBL101692_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p0.sdf