CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108061_p7 (8626)

Formula C₂₇H₄₁N₄O₄

MW 485.65

InChIKey BSOKXUINEVUBBK-JBXDWWIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.287

PSA 101.88

MR 144.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.70384

PM7_Total_Energy_ev -5789.80904

PM7_Electronic_Energy_ev -58656.49886

PM7_Dipole_Debye 20.60612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.38

PM7_LUMO_Energy_ev -3.394

PM7_COSMO_Area_square_ang 481.92

PM7_COSMO_Volue_cubic_ang 639.29

PM7_Electron_Affinity_ev 3.394

PM7_Ionization_Energy_ev 10.38

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -6.887

PM7_Electronigativity_ev 6.887

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 6.7894029487546526

OPENEYE_Name 2-[4-[[1-(diethylcarbamoyl)-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)N(CC)CC

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

InChI 1/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/p+1/fC27H41N4O4/h28H/q+1

InChI_3D 1S/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,21,14,15,24,16,17,25,26,9,10,18,11,27,12,13,30,29,31,28,33,34,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s19;s20;s21;;;s25s26;s13s16s17;s10s18;s24s25;s13s22s23;d13;s11;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s34;s30;/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;;-2.5981,3.2604,0;-.866,6.2604,0;-.2517,-5.1089,0;-1.7321,3.7604,0;-.866,5.2604,0;-.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;-.9376,-6.9876,0;-.866,4.2604,0;.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;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;.218,-5.2803,0;-.7214,-4.9374,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-.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;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL108061_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.sdf

Formula	C₂₇H₄₁N₄O₄
MW	485.65
InChIKey	BSOKXUINEVUBBK-JBXDWWIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.287
PSA	101.88
MR	144.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.70384
PM7_Total_Energy_ev	-5789.80904
PM7_Electronic_Energy_ev	-58656.49886
PM7_Dipole_Debye	20.60612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.38
PM7_LUMO_Energy_ev	-3.394
PM7_COSMO_Area_square_ang	481.92
PM7_COSMO_Volue_cubic_ang	639.29
PM7_Electron_Affinity_ev	3.394
PM7_Ionization_Energy_ev	10.38
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-6.887
PM7_Electronigativity_ev	6.887
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	6.7894029487546526
OPENEYE_Name	2-[4-[[1-(diethylcarbamoyl)-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)N(CC)CC
Canonical_SMILES	CCN(C(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](COc1ccc(cc1)O)O)CC
InChI	1/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/p+1/fC27H41N4O4/h28H/q+1
InChI_3D	1S/C27H40N4O4/c1-3-30(4-2)27(34)31-17-14-23(15-18-31)29-22-7-5-21(6-8-22)13-16-28-19-25(33)20-35-26-11-9-24(32)10-12-26/h5-12,23,25,28-29,32-33H,3-4,13-20H2,1-2H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,5,6,7,8,21,14,15,24,16,17,25,26,9,10,18,11,27,12,13,30,29,31,28,33,34,32,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s9;s19;s20;s21;;;s25s26;s13s16s17;s10s18;s24s25;s13s22s23;d13;s11;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s33;s34;s30;/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;;-2.5981,3.2604,0;-.866,6.2604,0;-.2517,-5.1089,0;-1.7321,3.7604,0;-.866,5.2604,0;-.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;-.9376,-6.9876,0;-.866,4.2604,0;.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;-2.3481,2.8274,0;-2.8481,3.6934,0;-3.0311,3.0104,0;-1.366,6.2604,0;-.366,6.2604,0;-.866,6.7604,0;.218,-5.2803,0;-.7214,-4.9374,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-.366,5.2604,0;-1.366,5.2604,0;-.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;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL108061_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108061_p7.sdf