CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181023 (96741)

Formula C₃₃H₃₄N₄O₆

MW 582.65

InChIKey VIKRIYAAOWJXCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 84

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 2.4473

PSA 129.57

MR 169.711

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.44597

PM7_Total_Energy_ev -7025.72607

PM7_Electronic_Energy_ev -80786.42068

PM7_Dipole_Debye 1.73619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 492.09

PM7_COSMO_Volue_cubic_ang 667.29

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.2298275248933144

OPENEYE_Name (1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-14,16-dihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione

SMILES c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cccc8)(C)C)CO)O)OC)O)(C)C

Canonical_SMILES OC[C@H]1C(C)(C)N2[C@]31N1C(=O)C4=Cc5c6ccccc6[nH]c5C(C=CN4C(=O)[C@@]1([C@@H]([C@]3(O)c1c2cccc1)OC)O)(C)C

InChI 1/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3

InChI_3D 1S/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3/b15-14-,23-16-/t24-,27+,31+,32+,33+/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,1,2,3,4,5,6,7,8,16,17,15,33,9,10,11,12,13,18,21,14,19,22,20,24,27,23,25,26,34,36,35,37,42,38,39,40,41,43/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;s9;d6;d7s9;d8s11;d10;s10;;w16;w15;s18;;;;s11s22;s14s16;s20s22;s21s23;s21;s24;s24;s27;s27;;s21;s12s14;s13s26s27;s17s18s20;s19s25s26;d19;d20;s23;s25;s33;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s40;s41;s42;/rC:;7.9974,4.3147,0;-.5,-.866,0;7.2202,4.944,0;1,0,0;7.841,3.327,0;0,-1.7321,0;6.2867,4.5856,0;1.5,-.866,0;2.4781,-1.0739,0;6.9074,2.9686,0;1,-1.7321,0;6.1302,3.5979,0;2.5827,-2.0685,0;3.1075,-.2968,0;4.3543,-2.5933,0;4.9837,-1.8161,0;4.102,-.1923,0;4.2584,.7954,0;5.8127,-.4632,0;4.5844,1.8286,0;6.8078,1.0691,0;6.549,2.035,0;3.3598,-2.6978,0;5.9692,.5245,0;5.5504,2.0874,0;4.3256,2.7945,0;3.987,-4.3315,0;2.5508,-3.2856,0;2.6353,2.3415,0;3.8727,4.4849,0;8.675,1.7858,0;5.0374,.1382,0;1.6691,-2.4752,0;5.2916,3.0533,0;4.8791,-.8216,0;5.192,1.1538,0;3.4813,1.4247,0;6.5899,-1.0925,0;6.0044,2.8737,0;6.0215,1.5231,0;5.2962,-.8277,0;7.7414,1.4275,0;-.25,.433,0;8.4642,4.4939,0;-1,-.866,0;7.2985,5.4378,0;1.25,.433,0;8.2295,3.0123,0;-.25,-2.1651,0;5.8981,4.9003,0;2.8689,.1426,0;4.5929,-3.0327,0;5.4631,-1.9581,0;4.1015,1.6991,0;7.0348,.6236,0;4.4538,-4.1524,0;3.5202,-4.5107,0;4.1662,-4.7983,0;2.8447,-3.6901,0;2.2569,-2.8811,0;2.1463,-3.5795,0;2.7647,1.8586,0;2.5058,2.8245,0;2.1523,2.2121,0;3.3897,4.3554,0;4.3557,4.6143,0;3.7433,4.9678,0;8.8542,1.3191,0;8.4958,2.2526,0;9.1418,1.965,0;5.5203,.2676,0;4.5544,.0088,0;1.5652,-2.9643,0;6.2314,3.3192,0;6.467,1.7501,0;5.7792,-.9572,0;

Duplicates ChEBI181023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.sdf

Formula	C₃₃H₃₄N₄O₆
MW	582.65
InChIKey	VIKRIYAAOWJXCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	84
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	2.4473
PSA	129.57
MR	169.711
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.44597
PM7_Total_Energy_ev	-7025.72607
PM7_Electronic_Energy_ev	-80786.42068
PM7_Dipole_Debye	1.73619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	492.09
PM7_COSMO_Volue_cubic_ang	667.29
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.2298275248933144
OPENEYE_Name	(1~{Z},4~{R},5~{S},7~{R},14~{S},15~{R},16~{R},19~{Z})-14,16-dihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
SMILES	c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=C3)C(=O)N5C(C4=O)(C(C6(C57C(C(N7c8c6cccc8)(C)C)CO)O)OC)O)(C)C
Canonical_SMILES	OC[C@H]1C(C)(C)N2[C@]31N1C(=O)C4=Cc5c6ccccc6[nH]c5C(C=CN4C(=O)[C@@]1([C@@H]([C@]3(O)c1c2cccc1)OC)O)(C)C
InChI	1/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3
InChI_3D	1S/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3/b15-14-,23-16-/t24-,27+,31+,32+,33+/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,1,2,3,4,5,6,7,8,16,17,15,33,9,10,11,12,13,18,21,14,19,22,20,24,27,23,25,26,34,36,35,37,42,38,39,40,41,43/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;s9;d6;d7s9;d8s11;d10;s10;;w16;w15;s18;;;;s11s22;s14s16;s20s22;s21s23;s21;s24;s24;s27;s27;;s21;s12s14;s13s26s27;s17s18s20;s19s25s26;d19;d20;s23;s25;s33;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s40;s41;s42;/rC:;7.9974,4.3147,0;-.5,-.866,0;7.2202,4.944,0;1,0,0;7.841,3.327,0;0,-1.7321,0;6.2867,4.5856,0;1.5,-.866,0;2.4781,-1.0739,0;6.9074,2.9686,0;1,-1.7321,0;6.1302,3.5979,0;2.5827,-2.0685,0;3.1075,-.2968,0;4.3543,-2.5933,0;4.9837,-1.8161,0;4.102,-.1923,0;4.2584,.7954,0;5.8127,-.4632,0;4.5844,1.8286,0;6.8078,1.0691,0;6.549,2.035,0;3.3598,-2.6978,0;5.9692,.5245,0;5.5504,2.0874,0;4.3256,2.7945,0;3.987,-4.3315,0;2.5508,-3.2856,0;2.6353,2.3415,0;3.8727,4.4849,0;8.675,1.7858,0;5.0374,.1382,0;1.6691,-2.4752,0;5.2916,3.0533,0;4.8791,-.8216,0;5.192,1.1538,0;3.4813,1.4247,0;6.5899,-1.0925,0;6.0044,2.8737,0;6.0215,1.5231,0;5.2962,-.8277,0;7.7414,1.4275,0;-.25,.433,0;8.4642,4.4939,0;-1,-.866,0;7.2985,5.4378,0;1.25,.433,0;8.2295,3.0123,0;-.25,-2.1651,0;5.8981,4.9003,0;2.8689,.1426,0;4.5929,-3.0327,0;5.4631,-1.9581,0;4.1015,1.6991,0;7.0348,.6236,0;4.4538,-4.1524,0;3.5202,-4.5107,0;4.1662,-4.7983,0;2.8447,-3.6901,0;2.2569,-2.8811,0;2.1463,-3.5795,0;2.7647,1.8586,0;2.5058,2.8245,0;2.1523,2.2121,0;3.3897,4.3554,0;4.3557,4.6143,0;3.7433,4.9678,0;8.8542,1.3191,0;8.4958,2.2526,0;9.1418,1.965,0;5.5203,.2676,0;4.5544,.0088,0;1.5652,-2.9643,0;6.2314,3.3192,0;6.467,1.7501,0;5.7792,-.9572,0;
Duplicates	ChEBI181023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181023.sdf