CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182636 (97663)

Formula C₂₆H₂₉N₃O₃

MW 431.53

InChIKey YCWBTRJVYADFLQ-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.7022

PSA 74.43

MR 130.659

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.29948

PM7_Total_Energy_ev -5030.00681

PM7_Electronic_Energy_ev -48270.20142

PM7_Dipole_Debye 5.78856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 409.82

PM7_COSMO_Volue_cubic_ang 510.17

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.277125785340314

OPENEYE_Name (1~{S},17~{S},19~{S})-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

SMILES c1cc2c(c3c1c4c([nH]3)C(C5CC67C(=O)NC5(C4)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C

Canonical_SMILES O=C1N2CCC[C@]32C[C@@H]2[C@@]1(NC3=O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C

InChI 1/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1

AuxInfo 1/1/N:25,26,23,24,14,1,2,9,15,10,17,13,16,3,4,5,7,18,6,8,11,12,20,19,21,22,27,28,29,30,31,32/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;d3s4;s2d4;d5;s4;d9;;;s5;;s14;;s14;s16;s8s18;s10;s11s15s16;s12s13s18;s19;s19;s20;s20;s6s8;s11s22;s12s17s21;d11;d12;s7s20;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1.6691,.7431,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;1.5,-2.5981,0;1,-3.4641,0;4.8007,4.0888,0;2.9736,4.9023,0;4.6961,5.0833,0;2.909,2.2986,0;3.8871,2.5065,0;4.0962,2.5065,0;2.409,3.1646,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;3.9917,3.501,0;3.7826,5.4901,0;5.0739,1.4066,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;2.4781,-.6581,0;4.6961,5.0833,0;3.0781,3.9078,0;5.7142,3.6821,0;2.06,5.309,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;5.0558,4.736,0;4.4165,4.6688,0;3.0635,1.8231,0;2.4522,2.0952,0;4.3871,2.5065,0;3.9394,2.0092,0;4.5768,2.6443,0;4.3154,2.0571,0;2.0045,2.8707,0;2.0744,3.5362,0;2.8304,2.1221,0;4.9361,1.8872,0;5.2117,.9259,0;5.5545,1.5444,0;4.6082,-.4295,0;3.7094,-.8679,0;4.378,-1.0981,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;2.8497,-.9927,0;5.1007,5.3772,0;

Duplicates ChEBI182636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.sdf

Formula	C₂₆H₂₉N₃O₃
MW	431.53
InChIKey	YCWBTRJVYADFLQ-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.7022
PSA	74.43
MR	130.659
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.29948
PM7_Total_Energy_ev	-5030.00681
PM7_Electronic_Energy_ev	-48270.20142
PM7_Dipole_Debye	5.78856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	409.82
PM7_COSMO_Volue_cubic_ang	510.17
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.277125785340314
OPENEYE_Name	(1~{S},17~{S},19~{S})-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES	c1cc2c(c3c1c4c([nH]3)C(C5CC67C(=O)NC5(C4)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C
Canonical_SMILES	O=C1N2CCC[C@]32C[C@@H]2[C@@]1(NC3=O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C
InChI	1/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1
AuxInfo	1/1/N:25,26,23,24,14,1,2,9,15,10,17,13,16,3,4,5,7,18,6,8,11,12,20,19,21,22,27,28,29,30,31,32/E:(1,2)(3,4)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;d3s4;s2d4;d5;s4;d9;;;s5;;s14;;s14;s16;s8s18;s10;s11s15s16;s12s13s18;s19;s19;s20;s20;s6s8;s11s22;s12s17s21;d11;d12;s7s20;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;1.6691,.7431,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;1.5,-2.5981,0;1,-3.4641,0;4.8007,4.0888,0;2.9736,4.9023,0;4.6961,5.0833,0;2.909,2.2986,0;3.8871,2.5065,0;4.0962,2.5065,0;2.409,3.1646,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;3.9917,3.501,0;3.7826,5.4901,0;5.0739,1.4066,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;2.4781,-.6581,0;4.6961,5.0833,0;3.0781,3.9078,0;5.7142,3.6821,0;2.06,5.309,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;5.0558,4.736,0;4.4165,4.6688,0;3.0635,1.8231,0;2.4522,2.0952,0;4.3871,2.5065,0;3.9394,2.0092,0;4.5768,2.6443,0;4.3154,2.0571,0;2.0045,2.8707,0;2.0744,3.5362,0;2.8304,2.1221,0;4.9361,1.8872,0;5.2117,.9259,0;5.5545,1.5444,0;4.6082,-.4295,0;3.7094,-.8679,0;4.378,-1.0981,0;-.1885,-5.2743,0;.7963,-5.1007,0;.3907,-5.6799,0;-.7687,-4.276,0;-1.1107,-3.3363,0;-1.4095,-3.9771,0;2.8497,-.9927,0;5.1007,5.3772,0;
Duplicates	ChEBI182636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182636.sdf