CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107012_p0 (7441)

Formula C₂₄H₃₄N₄O₄

MW 442.56

InChIKey OTFOLBPJZMDYME-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.9726

PSA 106.09

MR 128.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.13559

PM7_Total_Energy_ev -5332.3614

PM7_Electronic_Energy_ev -50024.92509

PM7_Dipole_Debye 6.39694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 435.25

PM7_COSMO_Volue_cubic_ang 567.58

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -3.8795

PM7_Electronigativity_ev 3.8795

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 1.90681873178766

OPENEYE_Name 4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-~{N}-methyl-piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC

Canonical_SMILES CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O

InChI 1/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/f/h25H

InChI_3D 1S/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/t22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,20,14,15,21,16,17,22,23,9,10,18,11,24,12,13,27,28,26,25,30,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s20;;;s22s23;s13s16s17;s10s18;s13s19;s21s22;d13;s11;s24;s12s23;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;s26;s27;s28;s30;s31;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;.0912,-4.1695,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-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;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;

Duplicates CHEMBL107012_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.sdf

Formula	C₂₄H₃₄N₄O₄
MW	442.56
InChIKey	OTFOLBPJZMDYME-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.9726
PSA	106.09
MR	128.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.13559
PM7_Total_Energy_ev	-5332.3614
PM7_Electronic_Energy_ev	-50024.92509
PM7_Dipole_Debye	6.39694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	435.25
PM7_COSMO_Volue_cubic_ang	567.58
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-3.8795
PM7_Electronigativity_ev	3.8795
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	1.90681873178766
OPENEYE_Name	4-[4-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-~{N}-methyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(cc2)O)O)NC3CCN(CC3)C(=O)NC
Canonical_SMILES	CNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(cc1)O)O
InChI	1/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/f/h25H
InChI_3D	1S/C24H34N4O4/c1-25-24(31)28-14-11-20(12-15-28)27-19-4-2-18(3-5-19)10-13-26-16-22(30)17-32-23-8-6-21(29)7-9-23/h2-9,20,22,26-27,29-30H,10-17H2,1H3,(H,25,31)/t22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,20,14,15,21,16,17,22,23,9,10,18,11,24,12,13,27,28,26,25,30,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;s9;s20;;;s22s23;s13s16s17;s10s18;s13s19;s21s22;d13;s11;s24;s12s23;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;s26;s27;s28;s30;s31;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-.046,-12.1173,0;1.5838,-12.7123,0;.2987,-11.1731,0;1.9285,-11.768,0;.0912,-4.1695,0;.7807,-2.281,0;.5983,-12.8821,0;1.2877,-10.9936,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,4.5104,0;-.2517,-5.1089,0;-.5946,-6.0482,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;-.866,3.5104,0;-.9376,-6.9876,0;.866,3.5104,0;.2553,-13.8215,0;1.1132,-7.8789,0;1.6306,-10.0543,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-.5384,-12.2044,0;1.9042,-13.0961,0;-.0235,-10.7907,0;2.4212,-11.6831,0;-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;-.366,4.5104,0;-1.366,4.5104,0;-.866,5.0104,0;.218,-5.2803,0;-.7214,-4.9374,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-.6788,-8.0753,0;.0878,-7.4332,0;1.3719,-8.9666,0;.6052,-9.6086,0;-.0368,-8.842,0;1.6161,-1.2553,0;-1.299,3.2604,0;-1.43,-7.0739,0;.5764,-14.2048,0;1.0268,-7.3864,0;
Duplicates	CHEMBL107012_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107012_p0.sdf