CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106555_s0_p7 (6927)

Formula C₂₅H₃₇N₄O

MW 409.59

InChIKey IAPWULQKEDSAGP-NZQRIQDYNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 1.9718

PSA 45.8

MR 135.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 600.43211

PM7_Total_Energy_ev -4583.85308

PM7_Electronic_Energy_ev -42692.76035

PM7_Dipole_Debye 9.8543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.347

PM7_LUMO_Energy_ev -9.126

PM7_COSMO_Area_square_ang 458.83

PM7_COSMO_Volue_cubic_ang 545.81

PM7_Electron_Affinity_ev 9.126

PM7_Ionization_Energy_ev 16.347

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -12.7365

PM7_Electronigativity_ev 12.7365

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 22.464815434150395

OPENEYE_Name (1-benzylpiperidin-1-ium-4-yl)-[2-[(2~{S},4~{S})-4-methyl-2-phenyl-piperazin-4-ium-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)C2C[NH+](CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4ccccc4)C

Canonical_SMILES C[N@H+]1CCN([C@H](C1)c1ccccc1)C(=O)C[NH2+][C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/p+3/fC25H37N4O/h26-28H/q+3

InChI_3D 1S/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/p+3/t24-/m1/s1

AuxInfo 1/1/N:23,2,1,5,6,3,4,9,10,7,8,14,15,16,17,19,18,25,24,20,12,11,22,21,13,29,27,28,26,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;;s11s20;s14s15;;s12;s13;s13s18s21;s19s20s23;s16s17s24;s22s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s27;s28;s29;/rC:5.312,-7.0068,0;-3.0671,5.6511,0;4.327,-6.8341,0;5.9585,-6.2438,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.985,-5.8889,0;5.6165,-5.2986,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.628,-5.1163,0;-1.7718,4.1135,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.733,-1.762,0;4.723,-1.5884,0;5.0226,-3.2972,0;4.0326,-3.4707,0;;6.4962,-1.0135,0;-1.1275,3.3488,0;1.7656,-2.1083,0;3.3926,-2.7023,0;5.3726,-2.3552,0;0,2.0104,0;1.1236,-1.3417,0;2.0647,-3.8144,0;5.4821,-7.4769,0;-3.3892,6.0334,0;4.0054,-7.217,0;6.4506,-6.3323,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.4925,-5.8026,0;5.9397,-4.9171,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;3.2405,-1.6756,0;3.733,-1.262,0;4.5515,-1.1187,0;5.1553,-1.3372,0;5.5145,-3.3864,0;5.0211,-3.7972,0;3.5989,-3.7195,0;-.321,-.3833,0;6.1129,-.6925,0;6.8796,-1.3345,0;6.8173,-.6302,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;5.8049,-2.6064,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL106555_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.sdf

Formula	C₂₅H₃₇N₄O
MW	409.59
InChIKey	IAPWULQKEDSAGP-NZQRIQDYNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	1.9718
PSA	45.8
MR	135.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	600.43211
PM7_Total_Energy_ev	-4583.85308
PM7_Electronic_Energy_ev	-42692.76035
PM7_Dipole_Debye	9.8543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.347
PM7_LUMO_Energy_ev	-9.126
PM7_COSMO_Area_square_ang	458.83
PM7_COSMO_Volue_cubic_ang	545.81
PM7_Electron_Affinity_ev	9.126
PM7_Ionization_Energy_ev	16.347
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-12.7365
PM7_Electronigativity_ev	12.7365
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	22.464815434150395
OPENEYE_Name	(1-benzylpiperidin-1-ium-4-yl)-[2-[(2~{S},4~{S})-4-methyl-2-phenyl-piperazin-4-ium-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)C2C[NH+](CCN2C(=O)C[NH2+]C3CC[NH+](CC3)Cc4ccccc4)C
Canonical_SMILES	C[N@H+]1CCN([C@H](C1)c1ccccc1)C(=O)C[NH2+][C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/p+3/fC25H37N4O/h26-28H/q+3
InChI_3D	1S/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/p+3/t24-/m1/s1
AuxInfo	1/1/N:23,2,1,5,6,3,4,9,10,7,8,14,15,16,17,19,18,25,24,20,12,11,22,21,13,29,27,28,26,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;;s11s20;s14s15;;s12;s13;s13s18s21;s19s20s23;s16s17s24;s22s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;s27;s28;s29;/rC:5.312,-7.0068,0;-3.0671,5.6511,0;4.327,-6.8341,0;5.9585,-6.2438,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.985,-5.8889,0;5.6165,-5.2986,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.628,-5.1163,0;-1.7718,4.1135,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.733,-1.762,0;4.723,-1.5884,0;5.0226,-3.2972,0;4.0326,-3.4707,0;;6.4962,-1.0135,0;-1.1275,3.3488,0;1.7656,-2.1083,0;3.3926,-2.7023,0;5.3726,-2.3552,0;0,2.0104,0;1.1236,-1.3417,0;2.0647,-3.8144,0;5.4821,-7.4769,0;-3.3892,6.0334,0;4.0054,-7.217,0;6.4506,-6.3323,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.4925,-5.8026,0;5.9397,-4.9171,0;-.9435,5.15,0;-2.9338,3.4732,0;-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;3.2405,-1.6756,0;3.733,-1.262,0;4.5515,-1.1187,0;5.1553,-1.3372,0;5.5145,-3.3864,0;5.0211,-3.7972,0;3.5989,-3.7195,0;-.321,-.3833,0;6.1129,-.6925,0;6.8796,-1.3345,0;6.8173,-.6302,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;5.8049,-2.6064,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL106555_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p7.sdf