CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190837_p0 (2533095)

Formula C₂₉H₃₄N₄O₃

MW 486.61

InChIKey IYESXMNFYCPUSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 77

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.1904

PSA 77.67

MR 149.815

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.4924

PM7_Total_Energy_ev -5652.18942

PM7_Electronic_Energy_ev -60083.97478

PM7_Dipole_Debye 6.83515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 448.49

PM7_COSMO_Volue_cubic_ang 580.2

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 2.261235370611183

OPENEYE_Name (1~{S},3~{S},18~{S},22~{R})-4,4,11,11,20,20-hexamethyl-12-oxa-6,19,21,24-tetrazaoctacyclo[19.6.1.0^{1,24}.0^{3,22}.0^{5,17}.0^{7,16}.0^{8,13}.0^{18,22}]octacosa-5(17),7(16),8(13),9,14-pentaene-23,28-dione

SMILES c1cc2c(c3c1c4c([nH]3)C(C5CC67C(=O)N8C5(C4NC8(C)C)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C

Canonical_SMILES O=C1N2CCC[C@]32C[C@@H]2[C@]41[C@@H](NC(N4C3=O)(C)C)c1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C

InChI 1/C29H34N4O3/c1-25(2)12-10-15-17(36-25)9-8-16-19-21(30-20(15)16)26(3,4)18-14-28-11-7-13-32(28)24(35)29(18)22(19)31-27(5,6)33(29)23(28)34/h8-10,12,18,22,30-31H,7,11,13-14H2,1-6H3

InChI_3D 1S/C29H34N4O3/c1-25(2)12-10-15-17(36-25)9-8-16-19-21(30-20(15)16)26(3,4)18-14-28-11-7-13-32(28)24(35)29(18)22(19)31-27(5,6)33(29)23(28)34/h8-10,12,18,22,30-31H,7,11,13-14H2,1-6H3/t18-,22-,28-,29+/m0/s1

AuxInfo 1/0/N:26,27,24,25,28,29,13,1,2,9,14,10,16,15,4,3,7,18,5,6,8,17,12,11,20,19,23,22,21,30,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;d3s4;s2d4;d5;s4;d9;;;;s13;;s13;s5;s15;s8s18;s10;s11s17s18;s12s14s15;;s19;s19;s20;s20;s23;s23;s6s8;s17s23;s11s16s22;s12s21s23;d11;d12;s7s20;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;/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;3.2872,1.9187,0;3.0781,3.9078,0;5.5743,3.1646,0;4.9052,3.9078,0;4.0962,2.5065,0;5.0743,2.2986,0;1.4601,1.9187,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;2.3736,2.3255,0;3.9917,3.501,0;1.2909,3.5279,0;4.353,1.1998,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;-.3078,4.2397,0;1.6,4.4789,0;2.4781,-.6581,0;.7909,2.6619,0;4.0962,2.5065,0;2.2691,3.32,0;3.3917,.9242,0;2.9736,4.9023,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;5.9089,3.5362,0;5.9788,2.8707,0;4.6552,4.3408,0;5.3097,4.2017,0;4.5768,2.6443,0;4.3154,2.0571,0;5.5311,2.0952,0;4.9198,1.8231,0;.9845,1.7642,0;2.8827,1.6248,0;4.2151,1.6805,0;4.4908,.7192,0;4.8336,1.3376,0;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;-.1044,4.6964,0;-.5111,3.7829,0;-.7645,4.443,0;1.1244,4.6335,0;2.0755,4.3244,0;1.7545,4.9545,0;2.8497,-.9927,0;.2937,2.6096,0;

Duplicates CHEMBL5190837_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.sdf

Formula	C₂₉H₃₄N₄O₃
MW	486.61
InChIKey	IYESXMNFYCPUSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	77
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.1904
PSA	77.67
MR	149.815
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.4924
PM7_Total_Energy_ev	-5652.18942
PM7_Electronic_Energy_ev	-60083.97478
PM7_Dipole_Debye	6.83515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	448.49
PM7_COSMO_Volue_cubic_ang	580.2
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	2.261235370611183
OPENEYE_Name	(1~{S},3~{S},18~{S},22~{R})-4,4,11,11,20,20-hexamethyl-12-oxa-6,19,21,24-tetrazaoctacyclo[19.6.1.0^{1,24}.0^{3,22}.0^{5,17}.0^{7,16}.0^{8,13}.0^{18,22}]octacosa-5(17),7(16),8(13),9,14-pentaene-23,28-dione
SMILES	c1cc2c(c3c1c4c([nH]3)C(C5CC67C(=O)N8C5(C4NC8(C)C)C(=O)N6CCC7)(C)C)C=CC(O2)(C)C
Canonical_SMILES	O=C1N2CCC[C@]32C[C@@H]2[C@]41[C@@H](NC(N4C3=O)(C)C)c1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C
InChI	1/C29H34N4O3/c1-25(2)12-10-15-17(36-25)9-8-16-19-21(30-20(15)16)26(3,4)18-14-28-11-7-13-32(28)24(35)29(18)22(19)31-27(5,6)33(29)23(28)34/h8-10,12,18,22,30-31H,7,11,13-14H2,1-6H3
InChI_3D	1S/C29H34N4O3/c1-25(2)12-10-15-17(36-25)9-8-16-19-21(30-20(15)16)26(3,4)18-14-28-11-7-13-32(28)24(35)29(18)22(19)31-27(5,6)33(29)23(28)34/h8-10,12,18,22,30-31H,7,11,13-14H2,1-6H3/t18-,22-,28-,29+/m0/s1
AuxInfo	1/0/N:26,27,24,25,28,29,13,1,2,9,14,10,16,15,4,3,7,18,5,6,8,17,12,11,20,19,23,22,21,30,31,32,33,35,34,36/E:(1,2)(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;d3s4;s2d4;d5;s4;d9;;;;s13;;s13;s5;s15;s8s18;s10;s11s17s18;s12s14s15;;s19;s19;s20;s20;s23;s23;s6s8;s17s23;s11s16s22;s12s21s23;d11;d12;s7s20;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;/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;3.2872,1.9187,0;3.0781,3.9078,0;5.5743,3.1646,0;4.9052,3.9078,0;4.0962,2.5065,0;5.0743,2.2986,0;1.4601,1.9187,0;3.2872,1.9187,0;3.3917,.9242,0;0,-3.4641,0;2.3736,2.3255,0;3.9917,3.501,0;1.2909,3.5279,0;4.353,1.1998,0;4.1588,-.6487,0;.3039,-5.1875,0;-.9397,-3.8061,0;-.3078,4.2397,0;1.6,4.4789,0;2.4781,-.6581,0;.7909,2.6619,0;4.0962,2.5065,0;2.2691,3.32,0;3.3917,.9242,0;2.9736,4.9023,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2,-2.5981,0;1.25,-3.8971,0;5.9089,3.5362,0;5.9788,2.8707,0;4.6552,4.3408,0;5.3097,4.2017,0;4.5768,2.6443,0;4.3154,2.0571,0;5.5311,2.0952,0;4.9198,1.8231,0;.9845,1.7642,0;2.8827,1.6248,0;4.2151,1.6805,0;4.4908,.7192,0;4.8336,1.3376,0;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;-.1044,4.6964,0;-.5111,3.7829,0;-.7645,4.443,0;1.1244,4.6335,0;2.0755,4.3244,0;1.7545,4.9545,0;2.8497,-.9927,0;.2937,2.6096,0;
Duplicates	CHEMBL5190837_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190837_p0.sdf