CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102452_p7 (2601)

Formula C₂₁H₂₇N₃O

MW 337.46

InChIKey GRJGKRWJSKONHR-WKUCXOCBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.85258

PSA 65.1

MR 106.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 389.80123

PM7_Total_Energy_ev -3780.80944

PM7_Electronic_Energy_ev -30820.57581

PM7_Dipole_Debye 44.30222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.204

PM7_LUMO_Energy_ev -7.302

PM7_COSMO_Area_square_ang 383.32

PM7_COSMO_Volue_cubic_ang 446.12

PM7_Electron_Affinity_ev 7.302

PM7_Ionization_Energy_ev 13.204

PM7_Energy_Gap_ev 5.902

PM7_Global_Hardness_ev 2.951

PM7_Global_Softness_ev 0.3388681802778719

PM7_Chemical_Potential_ev -10.253

PM7_Electronigativity_ev 10.253

PM7_Back_Donation_Energy_ev -0.73775

PM7_Electrophilicity_ev 17.811590816672314

OPENEYE_Name [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperidin-1-ium-4-yl]ammonium

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCC(CC3)[NH3+]

Canonical_SMILES [NH3+][C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI 1/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2/p+2/fC21H27N3O/h23-24H/q+2

InChI_3D 1S/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2/p+2

AuxInfo 1/1/N:19,2,3,4,5,6,7,8,9,14,15,20,16,17,21,1,10,11,12,18,13,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;s14s15;;s19;s19;t1;s16s17s20;s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s24;s24;s23;s24;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;1.1236,-1.3417,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;

Duplicates CHEMBL102452_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.sdf

Formula	C₂₁H₂₇N₃O
MW	337.46
InChIKey	GRJGKRWJSKONHR-WKUCXOCBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.85258
PSA	65.1
MR	106.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	389.80123
PM7_Total_Energy_ev	-3780.80944
PM7_Electronic_Energy_ev	-30820.57581
PM7_Dipole_Debye	44.30222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.204
PM7_LUMO_Energy_ev	-7.302
PM7_COSMO_Area_square_ang	383.32
PM7_COSMO_Volue_cubic_ang	446.12
PM7_Electron_Affinity_ev	7.302
PM7_Ionization_Energy_ev	13.204
PM7_Energy_Gap_ev	5.902
PM7_Global_Hardness_ev	2.951
PM7_Global_Softness_ev	0.3388681802778719
PM7_Chemical_Potential_ev	-10.253
PM7_Electronigativity_ev	10.253
PM7_Back_Donation_Energy_ev	-0.73775
PM7_Electrophilicity_ev	17.811590816672314
OPENEYE_Name	[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperidin-1-ium-4-yl]ammonium
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC[NH+]3CCC(CC3)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1CC[N@H+](CC1)CCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	1/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2/p+2/fC21H27N3O/h23-24H/q+2
InChI_3D	1S/C21H25N3O/c22-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25-15-1-12-24-13-10-20(23)11-14-24/h2-9,20H,1,10-15,23H2/p+2
AuxInfo	1/1/N:19,2,3,4,5,6,7,8,9,14,15,20,16,17,21,1,10,11,12,18,13,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;s14s15;;s19;s19;t1;s16s17s20;s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s24;s24;s23;s24;/rC:-.6721,12.2452,0;-.3658,10.5419,0;-1.9973,11.1321,0;-.7077,9.5967,0;-2.3392,10.1869,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.0123,11.3048,0;-1.6962,9.4143,0;-2.0363,8.474,0;-2.7202,6.5835,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.3319,13.1856,0;0,2.0104,0;1.1236,-1.3417,0;-3.0604,5.6431,0;.1263,10.6304,0;-2.3189,11.515,0;-.3844,9.2152,0;-2.8317,10.1005,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.7402,-1.6627,0;1.4446,-1.725,0;.3221,2.3928,0;1.5069,-1.0206,0;
Duplicates	CHEMBL102452_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102452_p7.sdf