CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106022_p7 (6308)

Formula C₃₁H₄₉N₄O₄

MW 541.75

InChIKey HPRDHOSSXGIXHM-ACIHAWRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 9

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 4.51

logP 4.2862

PSA 110.67

MR 163.778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.09527

PM7_Total_Energy_ev -6389.75252

PM7_Electronic_Energy_ev -69912.57987

PM7_Dipole_Debye 22.45565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 529.73

PM7_COSMO_Volue_cubic_ang 731.01

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -7.052

PM7_Electronigativity_ev 7.052

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 6.884095238095238

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

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

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(cc1)O)O

InChI 1/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/p+1/fC31H49N4O4/h32-33H/q+1

InChI_3D 1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/p+1/t29-/m0/s1

AuxInfo 1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,20,14,15,28,27,16,17,29,30,9,10,18,11,31,12,13,35,34,33,32,37,38,36,39/E:(8,9)(10,11)(12,13)(14,15)(17,18)(21,22)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;;s29s30;s13s16s17;s10s18;s13s28;s27s29;d13;s11;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s37;s38;s35;/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;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-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;-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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-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;-.866,4.7604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL106022_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.sdf

Formula	C₃₁H₄₉N₄O₄
MW	541.75
InChIKey	HPRDHOSSXGIXHM-ACIHAWRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	9
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	4.51
logP	4.2862
PSA	110.67
MR	163.778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.09527
PM7_Total_Energy_ev	-6389.75252
PM7_Electronic_Energy_ev	-69912.57987
PM7_Dipole_Debye	22.45565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	529.73
PM7_COSMO_Volue_cubic_ang	731.01
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-7.052
PM7_Electronigativity_ev	7.052
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	6.884095238095238
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(cc1)O)O
InChI	1/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/p+1/fC31H49N4O4/h32-33H/q+1
InChI_3D	1S/C31H48N4O4/c1-2-3-4-5-6-7-19-33-31(38)35-21-17-27(18-22-35)34-26-10-8-25(9-11-26)16-20-32-23-29(37)24-39-30-14-12-28(36)13-15-30/h8-15,27,29,32,34,36-37H,2-7,16-24H2,1H3,(H,33,38)/p+1/t29-/m0/s1
AuxInfo	1/1/N:19,21,22,23,24,25,26,1,2,3,4,5,6,7,8,20,14,15,28,27,16,17,29,30,9,10,18,11,31,12,13,35,34,33,32,37,38,36,39/E:(8,9)(10,11)(12,13)(14,15)(17,18)(21,22)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s19;s21;s22;s23;s24;s25;s20;s26;;;s29s30;s13s16s17;s10s18;s13s28;s27s29;d13;s11;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;s37;s38;s35;/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;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-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;-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;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-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;-.866,4.7604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL106022_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106022_p7.sdf