CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105277_p0_t0 (5476)

Formula C₂₅H₃₁N₃O₃

MW 421.54

InChIKey HBIMUOLGAQKEED-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.4507

PSA 71.41

MR 127.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.53538

PM7_Total_Energy_ev -4935.17209

PM7_Electronic_Energy_ev -44916.57189

PM7_Dipole_Debye 8.16528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 446.32

PM7_COSMO_Volue_cubic_ang 517.61

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 3.71416700143472

OPENEYE_Name ~{N}-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-11-yl]-2,2-dimethyl-propanamide

SMILES c1c2cc(cc3c2c(c4c1CCCC4)C(=O)N(C3=O)CCN(C)C)NC(=O)C(C)(C)C

Canonical_SMILES CN(CCn1c(=O)c2cc(cc3c2c(c1=O)c1CCCCc1c3)NC(=O)C(C)(C)C)C

InChI 1/C25H31N3O3/c1-25(2,3)24(31)26-17-13-16-12-15-8-6-7-9-18(15)21-20(16)19(14-17)22(29)28(23(21)30)11-10-27(4)5/h12-14H,6-11H2,1-5H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H31N3O3/c1-25(2,3)24(31)26-17-13-16-12-15-8-6-7-9-18(15)21-20(16)19(14-17)22(29)28(23(21)30)11-10-27(4)5/h12-14H,6-11H2,1-5H3,(H,26,31)

AuxInfo 1/1/N:18,19,20,21,22,16,17,14,15,24,23,1,2,3,8,4,10,9,6,5,7,11,12,13,25,27,28,26,29,30,31/E:(1,2,3)(4,5)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;d3s5;d5;s1;s7d8;d2s3;s6;s7;;s8;s9;s14;s15s16;;;;;;;s23;s13s18s19s20;s11s12s23;s10s13;s21s22s24;d11;d12;d13;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:2.6248,-.4979,0;4.3788,-.4915,0;5.2458,1.0402,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;1.7483,1.0172,0;5.2552,.0208,0;4.3484,2.5419,0;2.604,2.5267,0;6.9872,.0334,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;8.3505,.4094,0;7.3632,-1.3299,0;8.7265,-.9539,0;2.5786,6.5296,0;4.3105,6.5437,0;3.4649,4.0368,0;3.4567,5.0367,0;7.8569,-.4602,0;3.473,3.0368,0;6.1249,-.4729,0;3.4486,6.0367,0;5.2106,3.0485,0;1.7328,3.0175,0;6.9799,1.0334,0;2.6261,-.9979,0;4.3815,-.9915,0;5.6758,1.2954,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;7.9157,.6563,0;8.7853,.1626,0;8.5974,.8443,0;7.798,-1.5767,0;6.9284,-1.083,0;7.1164,-1.7647,0;8.9733,-.5191,0;8.4797,-1.3887,0;9.1613,-1.2007,0;2.3321,6.0946,0;2.825,6.9647,0;2.1435,6.7761,0;4.057,6.9747,0;4.5641,6.1128,0;4.7415,6.7972,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;6.1285,-.9728,0;

Duplicates CHEMBL105277_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.sdf

Formula	C₂₅H₃₁N₃O₃
MW	421.54
InChIKey	HBIMUOLGAQKEED-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.4507
PSA	71.41
MR	127.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.53538
PM7_Total_Energy_ev	-4935.17209
PM7_Electronic_Energy_ev	-44916.57189
PM7_Dipole_Debye	8.16528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	446.32
PM7_COSMO_Volue_cubic_ang	517.61
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	3.71416700143472
OPENEYE_Name	~{N}-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-11-yl]-2,2-dimethyl-propanamide
SMILES	c1c2cc(cc3c2c(c4c1CCCC4)C(=O)N(C3=O)CCN(C)C)NC(=O)C(C)(C)C
Canonical_SMILES	CN(CCn1c(=O)c2cc(cc3c2c(c1=O)c1CCCCc1c3)NC(=O)C(C)(C)C)C
InChI	1/C25H31N3O3/c1-25(2,3)24(31)26-17-13-16-12-15-8-6-7-9-18(15)21-20(16)19(14-17)22(29)28(23(21)30)11-10-27(4)5/h12-14H,6-11H2,1-5H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H31N3O3/c1-25(2,3)24(31)26-17-13-16-12-15-8-6-7-9-18(15)21-20(16)19(14-17)22(29)28(23(21)30)11-10-27(4)5/h12-14H,6-11H2,1-5H3,(H,26,31)
AuxInfo	1/1/N:18,19,20,21,22,16,17,14,15,24,23,1,2,3,8,4,10,9,6,5,7,11,12,13,25,27,28,26,29,30,31/E:(1,2,3)(4,5)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;d3s5;d5;s1;s7d8;d2s3;s6;s7;;s8;s9;s14;s15s16;;;;;;;s23;s13s18s19s20;s11s12s23;s10s13;s21s22s24;d11;d12;d13;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:2.6248,-.4979,0;4.3788,-.4915,0;5.2458,1.0402,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;1.7483,1.0172,0;5.2552,.0208,0;4.3484,2.5419,0;2.604,2.5267,0;6.9872,.0334,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;8.3505,.4094,0;7.3632,-1.3299,0;8.7265,-.9539,0;2.5786,6.5296,0;4.3105,6.5437,0;3.4649,4.0368,0;3.4567,5.0367,0;7.8569,-.4602,0;3.473,3.0368,0;6.1249,-.4729,0;3.4486,6.0367,0;5.2106,3.0485,0;1.7328,3.0175,0;6.9799,1.0334,0;2.6261,-.9979,0;4.3815,-.9915,0;5.6758,1.2954,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;7.9157,.6563,0;8.7853,.1626,0;8.5974,.8443,0;7.798,-1.5767,0;6.9284,-1.083,0;7.1164,-1.7647,0;8.9733,-.5191,0;8.4797,-1.3887,0;9.1613,-1.2007,0;2.3321,6.0946,0;2.825,6.9647,0;2.1435,6.7761,0;4.057,6.9747,0;4.5641,6.1128,0;4.7415,6.7972,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;6.1285,-.9728,0;
Duplicates	CHEMBL105277_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105277_p0_t0.sdf