CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189583_m2_p0 (2531677)

Formula C₃₀H₄₂N₄O₄

MW 522.69

InChIKey HQLSRSDOFMUQJO-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.93

logP 5.4608

PSA 128.7

MR 152.562

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.29267

PM7_Total_Energy_ev -6176.84782

PM7_Electronic_Energy_ev -64319.44253

PM7_Dipole_Debye 7.19234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 533.82

PM7_COSMO_Volue_cubic_ang 704.68

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.3742945700302958

OPENEYE_Name 2-[2-allyl-4-[5-allyl-2-[2-(4-aminobutylamino)-2-oxo-ethoxy]phenyl]phenoxy]-~{N}-(4-aminobutyl)acetamide

SMILES c1cc(c(cc1c2cc(ccc2OCC(=O)NCCCCN)CC=C)CC=C)OCC(=O)NCCCCN

Canonical_SMILES NCCCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCCCN

InChI 1/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)

AuxInfo 1/1/N:13,14,15,16,24,23,26,25,19,20,2,1,4,3,28,27,30,29,6,5,22,21,9,7,10,8,12,11,18,17,32,31,34,33,36,35,38,37/F:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;s9s15;s10s16;s17;s18;;;s23;s24;s23;s24;s25;s26;s27;s28;s17s29;s18s30;d17;d18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;s31;s32;s32;s33;s34;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;-3.4685,-2.0077,0;-1.7321,4.0104,0;1.7396,-2.9975,0;1.735,2.0001,0;-2.604,-1.5051,0;-.866,3.5104,0;-6.0592,-4.5153,0;-4.3301,6.5104,0;-5.1947,-4.0128,0;-3.4641,6.0104,0;-6.9238,-5.0179,0;-5.1962,7.0104,0;-4.3301,-3.5102,0;-2.5981,5.5104,0;-7.7883,-5.5204,0;-6.0622,7.5104,0;-3.4656,-3.0077,0;-1.7321,5.0104,0;-4.336,-1.5102,0;-2.5981,3.5104,0;-1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;-5.808,-4.9476,0;-6.3105,-4.0831,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-5.446,-3.5805,0;-4.9434,-4.445,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-6.6725,-5.4502,0;-7.1751,-4.5856,0;-4.9462,7.4434,0;-5.4462,6.5774,0;-4.5814,-3.0779,0;-4.0789,-3.9425,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-7.7869,-6.0204,0;-8.2221,-5.2717,0;-6.0622,8.0104,0;-6.4952,7.2604,0;-3.0318,-3.2564,0;-1.299,5.2604,0;

Duplicates CHEMBL5189583_m2_p0;CHEMBL5221985_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.sdf

Formula	C₃₀H₄₂N₄O₄
MW	522.69
InChIKey	HQLSRSDOFMUQJO-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.93
logP	5.4608
PSA	128.7
MR	152.562
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.29267
PM7_Total_Energy_ev	-6176.84782
PM7_Electronic_Energy_ev	-64319.44253
PM7_Dipole_Debye	7.19234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	533.82
PM7_COSMO_Volue_cubic_ang	704.68
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.3742945700302958
OPENEYE_Name	2-[2-allyl-4-[5-allyl-2-[2-(4-aminobutylamino)-2-oxo-ethoxy]phenyl]phenoxy]-~{N}-(4-aminobutyl)acetamide
SMILES	c1cc(c(cc1c2cc(ccc2OCC(=O)NCCCCN)CC=C)CC=C)OCC(=O)NCCCCN
Canonical_SMILES	NCCCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCCCN
InChI	1/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C30H42N4O4/c1-3-9-23-11-13-28(38-22-30(36)34-18-8-6-16-32)26(19-23)24-12-14-27(25(20-24)10-4-2)37-21-29(35)33-17-7-5-15-31/h3-4,11-14,19-20H,1-2,5-10,15-18,21-22,31-32H2,(H,33,35)(H,34,36)
AuxInfo	1/1/N:13,14,15,16,24,23,26,25,19,20,2,1,4,3,28,27,30,29,6,5,22,21,9,7,10,8,12,11,18,17,32,31,34,33,36,35,38,37/F:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;s9s15;s10s16;s17;s18;;;s23;s24;s23;s24;s25;s26;s27;s28;s17s29;s18s30;d17;d18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;s31;s32;s32;s33;s34;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;-3.4685,-2.0077,0;-1.7321,4.0104,0;1.7396,-2.9975,0;1.735,2.0001,0;-2.604,-1.5051,0;-.866,3.5104,0;-6.0592,-4.5153,0;-4.3301,6.5104,0;-5.1947,-4.0128,0;-3.4641,6.0104,0;-6.9238,-5.0179,0;-5.1962,7.0104,0;-4.3301,-3.5102,0;-2.5981,5.5104,0;-7.7883,-5.5204,0;-6.0622,7.5104,0;-3.4656,-3.0077,0;-1.7321,5.0104,0;-4.336,-1.5102,0;-2.5981,3.5104,0;-1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;-5.808,-4.9476,0;-6.3105,-4.0831,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-5.446,-3.5805,0;-4.9434,-4.445,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-6.6725,-5.4502,0;-7.1751,-4.5856,0;-4.9462,7.4434,0;-5.4462,6.5774,0;-4.5814,-3.0779,0;-4.0789,-3.9425,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-7.7869,-6.0204,0;-8.2221,-5.2717,0;-6.0622,8.0104,0;-6.4952,7.2604,0;-3.0318,-3.2564,0;-1.299,5.2604,0;
Duplicates	CHEMBL5189583_m2_p0;CHEMBL5221985_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189583_m2_p0.sdf