CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104481_p7 (4659)

Formula C₂₉H₄₃N₄O₄

MW 511.68

InChIKey AGOJNUPIGRPSJZ-SMHQDZHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 3.2584

PSA 110.67

MR 152.05

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.54002

PM7_Total_Energy_ev -6062.89615

PM7_Electronic_Energy_ev -61964.37318

PM7_Dipole_Debye 24.55604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.609

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 507.45

PM7_COSMO_Volue_cubic_ang 660.38

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 10.609

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -7.0325

PM7_Electronigativity_ev 7.0325

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 6.914029952467496

OPENEYE_Name 2-[4-[[1-(cyclohexylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC4CCCCC4

Canonical_SMILES O[C@@H](C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NC1CCCCC1)COc1ccc(cc1)O

InChI 1/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/p+1/fC29H43N4O4/h30,32H/q+1

InChI_3D 1S/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/p+1/t27-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,25,19,20,26,21,22,27,28,9,23,10,24,11,29,12,13,33,31,32,30,35,36,34,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s9;s25;;;s27s28;s13s21s22;s10s24;s13s23;s26s27;d13;s11;s29;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s35;s36;s33;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;.0912,-4.1695,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;0,3.0104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;;-.2517,-5.1089,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-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;-.3733,5.1755,0;-.321,-.3833,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL104481_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.sdf

Formula	C₂₉H₄₃N₄O₄
MW	511.68
InChIKey	AGOJNUPIGRPSJZ-SMHQDZHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	3.2584
PSA	110.67
MR	152.05
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.54002
PM7_Total_Energy_ev	-6062.89615
PM7_Electronic_Energy_ev	-61964.37318
PM7_Dipole_Debye	24.55604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.609
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	507.45
PM7_COSMO_Volue_cubic_ang	660.38
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	10.609
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-7.0325
PM7_Electronigativity_ev	7.0325
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	6.914029952467496
OPENEYE_Name	2-[4-[[1-(cyclohexylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC4CCCCC4
Canonical_SMILES	O[C@@H](C[NH2+]CCc1ccc(cc1)NC1CCN(CC1)C(=O)NC1CCCCC1)COc1ccc(cc1)O
InChI	1/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/p+1/fC29H43N4O4/h30,32H/q+1
InChI_3D	1S/C29H42N4O4/c34-26-10-12-28(13-11-26)37-21-27(35)20-30-17-14-22-6-8-24(9-7-22)31-25-15-18-33(19-16-25)29(36)32-23-4-2-1-3-5-23/h6-13,23,25,27,30-31,34-35H,1-5,14-21H2,(H,32,36)/p+1/t27-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,6,7,8,25,19,20,26,21,22,27,28,9,23,10,24,11,29,12,13,33,31,32,30,35,36,34,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;;;s19;s20;s17s18;s19s20;s9;s25;;;s27s28;s13s21s22;s10s24;s13s23;s26s27;d13;s11;s29;s12s28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s33;s35;s36;s33;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-4.9342,-10.3245,0;-4.6346,-12.0335,0;-3.9441,-10.151,0;-3.6445,-11.8599,0;.0912,-4.1695,0;.7807,-2.281,0;-5.2744,-11.2649,0;-3.2943,-10.9177,0;0,3.0104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;;-.2517,-5.1089,0;-.5946,-6.0482,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.2558,-9.9417,0;-4.8068,-12.5029,0;-3.7741,-9.6808,0;-3.3246,-12.2442,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-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;-.3733,5.1755,0;-.321,-.3833,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-1.299,3.2604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL104481_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104481_p7.sdf