CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105268_p7 (5469)

Formula C₂₃H₂₈N₃O₃

MW 394.49

InChIKey QWIRSRRDSYVSEG-FJKMQSPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.85828

PSA 67

MR 120.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.20028

PM7_Total_Energy_ev -4640.32394

PM7_Electronic_Energy_ev -38576.32613

PM7_Dipole_Debye 16.31334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.566

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 435.57

PM7_COSMO_Volue_cubic_ang 502.1

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.566

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 7.624544880061904

OPENEYE_Name ethyl 4-[3-[4-(3-cyanophenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate

SMILES C(#N)c1cccc(c1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cccc(c1)C#N

InChI 1/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3/p+1/fC23H28N3O3/h25H/q+1

InChI_3D 1S/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3/p+1

AuxInfo 1/1/N:19,22,2,20,3,4,5,6,7,8,21,17,18,15,16,23,9,1,10,11,12,13,14,24,26,25,27,29,28/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1s3d9;s5d6;d4s9s11;s7d8;;;;s15;s16;;;s20;s19;s20;t1;s14s15s16;s17s18s21;d14;s13s23;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.7727,11.4001,0;.502,10.0441,0;-.1445,10.8071,0;.16,9.0989,0;-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.4715,9.6891,0;-1.1295,10.6344,0;-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;-2.4158,12.1659,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.9941,10.1326,0;.0256,11.2773,0;.4833,8.7174,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.964,9.6028,0;-.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;1.1895,1.895,0;

Duplicates CHEMBL105268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.sdf

Formula	C₂₃H₂₈N₃O₃
MW	394.49
InChIKey	QWIRSRRDSYVSEG-FJKMQSPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.85828
PSA	67
MR	120.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.20028
PM7_Total_Energy_ev	-4640.32394
PM7_Electronic_Energy_ev	-38576.32613
PM7_Dipole_Debye	16.31334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.566
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	435.57
PM7_COSMO_Volue_cubic_ang	502.1
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.566
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	7.624544880061904
OPENEYE_Name	ethyl 4-[3-[4-(3-cyanophenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	C(#N)c1cccc(c1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cccc(c1)C#N
InChI	1/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3/p+1/fC23H28N3O3/h25H/q+1
InChI_3D	1S/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3/p+1
AuxInfo	1/1/N:19,22,2,20,3,4,5,6,7,8,21,17,18,15,16,23,9,1,10,11,12,13,14,24,26,25,27,29,28/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1s3d9;s5d6;d4s9s11;s7d8;;;;s15;s16;;;s20;s19;s20;t1;s14s15s16;s17s18s21;d14;s13s23;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-1.7727,11.4001,0;.502,10.0441,0;-.1445,10.8071,0;.16,9.0989,0;-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.4715,9.6891,0;-1.1295,10.6344,0;-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;-2.4158,12.1659,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.9941,10.1326,0;.0256,11.2773,0;.4833,8.7174,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.964,9.6028,0;-.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;1.1895,1.895,0;
Duplicates	CHEMBL105268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p7.sdf