CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108742_p0 (9363)

Formula C₃₁H₄₇N₅O₄

MW 553.74

InChIKey BOISDRFRTRQUBO-DQOMNOODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 4.04

logP 5.7962

PSA 139.95

MR 164.282

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.58756

PM7_Total_Energy_ev -6555.84889

PM7_Electronic_Energy_ev -74900.7635

PM7_Dipole_Debye 8.17175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.942

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 499.51

PM7_COSMO_Volue_cubic_ang 741.43

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 7.942

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.058

PM7_Electronigativity_ev 4.058

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.119897528321318

OPENEYE_Name 4-[4-[2-[[(2~{R})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(c2ccc(c(c2)C(=O)N)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[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)/f/h34H,32H2

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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-4.5323,-6.7371,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-5.5224,-6.9107,0;-4.2327,-8.4461,0;-5.2228,-8.6197,0;.0912,-4.1695,0;-3.8925,-7.5057,0;.7807,-2.281,0;-5.8727,-7.8529,0;-5.563,-9.56,0;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;-1.9225,-7.1603,0;-2.9075,-7.333,0;0,2.0104,0;-6.5474,-9.7356,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;-4.9186,-10.3248,0;.866,4.2604,0;-6.8577,-8.0256,0;-2.7348,-8.318,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.3602,-6.2677,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.8423,-6.5265,0;-3.9111,-8.8289,0;-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;-1.8362,-7.6528,0;-2.0089,-6.6678,0;-2.9939,-6.8405,0;-6.8696,-9.3533,0;-6.7175,-10.2058,0;1.6161,-1.2553,0;-.866,4.7604,0;-.6165,-7.3709,0;-7.1787,-7.6422,0;-2.2651,-8.4894,0;

Duplicates CHEMBL108742_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.sdf

Formula	C₃₁H₄₇N₅O₄
MW	553.74
InChIKey	BOISDRFRTRQUBO-DQOMNOODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	4.04
logP	5.7962
PSA	139.95
MR	164.282
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.58756
PM7_Total_Energy_ev	-6555.84889
PM7_Electronic_Energy_ev	-74900.7635
PM7_Dipole_Debye	8.17175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.942
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	499.51
PM7_COSMO_Volue_cubic_ang	741.43
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	7.942
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.058
PM7_Electronigativity_ev	4.058
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.119897528321318
OPENEYE_Name	4-[4-[2-[[(2~{R})-2-(3-carbamoyl-4-hydroxy-phenyl)-2-hydroxy-ethyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(c2ccc(c(c2)C(=O)N)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[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)/f/h34H,32H2
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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-4.5323,-6.7371,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-5.5224,-6.9107,0;-4.2327,-8.4461,0;-5.2228,-8.6197,0;.0912,-4.1695,0;-3.8925,-7.5057,0;.7807,-2.281,0;-5.8727,-7.8529,0;-5.563,-9.56,0;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;-1.9225,-7.1603,0;-2.9075,-7.333,0;0,2.0104,0;-6.5474,-9.7356,0;1.1236,-1.3417,0;-.866,4.2604,0;-.9376,-6.9876,0;-4.9186,-10.3248,0;.866,4.2604,0;-6.8577,-8.0256,0;-2.7348,-8.318,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-4.3602,-6.2677,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-5.8423,-6.5265,0;-3.9111,-8.8289,0;-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;-1.8362,-7.6528,0;-2.0089,-6.6678,0;-2.9939,-6.8405,0;-6.8696,-9.3533,0;-6.7175,-10.2058,0;1.6161,-1.2553,0;-.866,4.7604,0;-.6165,-7.3709,0;-7.1787,-7.6422,0;-2.2651,-8.4894,0;
Duplicates	CHEMBL108742_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108742_p0.sdf