CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101692_p7 (1819)

Formula C₂₀H₂₈N₃O₃

MW 358.46

InChIKey KGDAOALFCOEYFT-RYZKKHEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.3147

PSA 59

MR 110.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.46864

PM7_Total_Energy_ev -4272.3534

PM7_Electronic_Energy_ev -34910.37875

PM7_Dipole_Debye 7.95826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.702

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 393.51

PM7_COSMO_Volue_cubic_ang 453.8

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 10.702

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -7.1835

PM7_Electronigativity_ev 7.1835

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 7.333049914736393

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

SMILES c1cc(ccc1c2cc[nH]c2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](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/p+1/fC20H28N3O3/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3911,9.7451,0;-.7759,10.5334,0;.1341,9.1934,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.1664,10.1974,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.8908,9.7617,0;-.9154,11.0135,0;.5286,8.8862,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.5796,10.479,0;1.1895,1.895,0;

Duplicates CHEMBL101692_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.sdf

Formula	C₂₀H₂₈N₃O₃
MW	358.46
InChIKey	KGDAOALFCOEYFT-RYZKKHEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.3147
PSA	59
MR	110.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.46864
PM7_Total_Energy_ev	-4272.3534
PM7_Electronic_Energy_ev	-34910.37875
PM7_Dipole_Debye	7.95826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.702
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	393.51
PM7_COSMO_Volue_cubic_ang	453.8
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	10.702
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-7.1835
PM7_Electronigativity_ev	7.1835
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	7.333049914736393
OPENEYE_Name	ethyl 4-[3-[4-(1~{H}-pyrrol-3-yl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2cc[nH]c2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](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/p+1/fC20H28N3O3/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3911,9.7451,0;-.7759,10.5334,0;.1341,9.1934,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.1664,10.1974,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.8908,9.7617,0;-.9154,11.0135,0;.5286,8.8862,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.5796,10.479,0;1.1895,1.895,0;
Duplicates	CHEMBL101692_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101692_p7.sdf