CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108742_p7 (9364)

Formula C₃₁H₄₈N₅O₄

MW 554.75

InChIKey BOISDRFRTRQUBO-YZQVNVAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.04

logP 4.3791

PSA 144.53

MR 165.54

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.42798

PM7_Total_Energy_ev -6563.60406

PM7_Electronic_Energy_ev -76005.23349

PM7_Dipole_Debye 12.50991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.38

PM7_COSMO_Area_square_ang 494.4

PM7_COSMO_Volue_cubic_ang 741.22

PM7_Electron_Affinity_ev 3.38

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -7.121

PM7_Electronigativity_ev 7.121

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 6.777417936380647

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

SMILES c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)C(=O)N)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)C(=O)N)O)O

InChI 1/C31H47N5O4/c1-2-3-4-5-6-7-17-34-31(40)36-19-15-26(16-20-36)35-25-11-8-23(9-12-25)14-18-33-22-29(38)24-10-13-28(37)27(21-24)30(32)39/h8-13,21,26,29,33,35,37-38H,2-7,14-20,22H2,1H3,(H2,32,39)(H,34,40)/p+1/fC31H48N5O4/h33-34H,32H2/q+1

InChI_3D 1S/C31H47N5O4/c1-2-3-4-5-6-7-17-34-31(40)36-19-15-26(16-20-36)35-25-11-8-23(9-12-25)14-18-33-22-29(38)24-10-13-28(37)27(21-24)30(32)39/h8-13,21,26,29,33,35,37-38H,2-7,14-20,22H2,1H3,(H2,32,39)(H,34,40)/p+1/t29-/m0/s1

AuxInfo 1/1/N:20,22,23,24,25,26,27,1,2,3,4,5,6,21,15,16,29,28,17,18,7,30,9,10,11,19,8,12,31,13,14,33,36,35,34,32,39,40,37,38/E:(8,9)(11,12)(15,16)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6d8;s8;;;;s15;s16;s15s16;;s9;s20;s22;s23;s24;s25;s26;s21;s27;;s10s30;s14s17s18;s13;s11s19;s14s29;s28s30;d13;d14;s12;s31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s35;s36;s39;s40;s36;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-2.9518,-9.9755,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.2966,-10.9198,0;-1.3221,-10.5705,0;-1.6668,-11.5148,0;.0912,-4.1695,0;-1.9663,-9.8057,0;.7807,-2.281,0;-2.6558,-11.6942,0;-1.0225,-12.2795,0;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;-1.6234,-8.8663,0;0,2.0104,0;-1.3626,-13.2199,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;-.038,-12.1039,0;.866,4.2604,0;-2.9987,-12.6335,0;-.6841,-9.2093,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.2723,-9.5917,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.7893,-11.0047,0;-.8297,-10.4834,0;-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;-.7214,-4.9374,0;.218,-5.2803,0;-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;-1.0643,-5.8768,0;-.125,-6.2197,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.8108,-8.0984,0;-1.7502,-7.7555,0;-2.0931,-8.6949,0;-1.8549,-13.3077,0;-1.0405,-13.6023,0;1.6161,-1.2553,0;-.866,4.7604,0;-1.4072,-6.8161,0;-3.4912,-12.7199,0;-.3007,-8.8882,0;-.4679,-7.1591,0;

Duplicates CHEMBL108742_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.sdf

Formula	C₃₁H₄₈N₅O₄
MW	554.75
InChIKey	BOISDRFRTRQUBO-YZQVNVAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.04
logP	4.3791
PSA	144.53
MR	165.54
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.42798
PM7_Total_Energy_ev	-6563.60406
PM7_Electronic_Energy_ev	-76005.23349
PM7_Dipole_Debye	12.50991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.38
PM7_COSMO_Area_square_ang	494.4
PM7_COSMO_Volue_cubic_ang	741.22
PM7_Electron_Affinity_ev	3.38
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-7.121
PM7_Electronigativity_ev	7.121
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	6.777417936380647
OPENEYE_Name	[(2~{R})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)C(=O)N)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)C(=O)N)O)O
InChI	1/C31H47N5O4/c1-2-3-4-5-6-7-17-34-31(40)36-19-15-26(16-20-36)35-25-11-8-23(9-12-25)14-18-33-22-29(38)24-10-13-28(37)27(21-24)30(32)39/h8-13,21,26,29,33,35,37-38H,2-7,14-20,22H2,1H3,(H2,32,39)(H,34,40)/p+1/fC31H48N5O4/h33-34H,32H2/q+1
InChI_3D	1S/C31H47N5O4/c1-2-3-4-5-6-7-17-34-31(40)36-19-15-26(16-20-36)35-25-11-8-23(9-12-25)14-18-33-22-29(38)24-10-13-28(37)27(21-24)30(32)39/h8-13,21,26,29,33,35,37-38H,2-7,14-20,22H2,1H3,(H2,32,39)(H,34,40)/p+1/t29-/m0/s1
AuxInfo	1/1/N:20,22,23,24,25,26,27,1,2,3,4,5,6,21,15,16,29,28,17,18,7,30,9,10,11,19,8,12,31,13,14,33,36,35,34,32,39,40,37,38/E:(8,9)(11,12)(15,16)(19,20)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d7;s4d5;s6d8;s8;;;;s15;s16;s15s16;;s9;s20;s22;s23;s24;s25;s26;s21;s27;;s10s30;s14s17s18;s13;s11s19;s14s29;s28s30;d13;d14;s12;s31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s33;s34;s35;s36;s39;s40;s36;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-2.9518,-9.9755,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.2966,-10.9198,0;-1.3221,-10.5705,0;-1.6668,-11.5148,0;.0912,-4.1695,0;-1.9663,-9.8057,0;.7807,-2.281,0;-2.6558,-11.6942,0;-1.0225,-12.2795,0;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;-1.6234,-8.8663,0;0,2.0104,0;-1.3626,-13.2199,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;-.038,-12.1039,0;.866,4.2604,0;-2.9987,-12.6335,0;-.6841,-9.2093,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-3.2723,-9.5917,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.7893,-11.0047,0;-.8297,-10.4834,0;-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;-.7214,-4.9374,0;.218,-5.2803,0;-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;-1.0643,-5.8768,0;-.125,-6.2197,0;-1.4821,3.3274,0;-1.9821,4.1934,0;-.8108,-8.0984,0;-1.7502,-7.7555,0;-2.0931,-8.6949,0;-1.8549,-13.3077,0;-1.0405,-13.6023,0;1.6161,-1.2553,0;-.866,4.7604,0;-1.4072,-6.8161,0;-3.4912,-12.7199,0;-.3007,-8.8882,0;-.4679,-7.1591,0;
Duplicates	CHEMBL108742_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p7.sdf