CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199540 (2542519)

Formula C₃₆H₃₂N₄O₃

MW 568.67

InChIKey UDRCSSHYOOAFFX-YLHGWYNBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 9

Number_Bonds 83

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.6

logP 6.6941

PSA 68.5

MR 172.927

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.30931

PM7_Total_Energy_ev -6481.91979

PM7_Electronic_Energy_ev -72391.02261

PM7_Dipole_Debye 7.22857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.655

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 508.83

PM7_COSMO_Volue_cubic_ang 662.86

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 7.655

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -4.086

PM7_Electronigativity_ev 4.086

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 2.338945923227795

OPENEYE_Name ~{N}-[(2~{S},3~{R},4~{R},6~{S})-3-methoxy-2-methyl-16-oxo-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C2CC3CC(C2OC)(n4c5ccccc5c6c4c7n3c8ccccc8c7c9c6CNC9=O)C)C

Canonical_SMILES CO[C@@H]1[C@@H](C[C@H]2C[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C

InChI 1/C36H32N4O3/c1-36-18-21(17-27(33(36)43-3)38(2)35(42)20-11-5-4-6-12-20)39-25-15-9-7-13-22(25)29-30-24(19-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/f/h37H

InChI_3D 1S/C36H32N4O3/c1-36-18-21(17-27(33(36)43-3)38(2)35(42)20-11-5-4-6-12-20)39-25-15-9-7-13-22(25)29-30-24(19-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/t21-,27+,33+,36-/m0/s1

AuxInfo 1/1/N:34,35,36,1,4,5,2,3,6,7,10,11,8,9,12,13,28,29,27,19,30,14,15,20,21,22,31,17,16,18,23,24,32,25,26,33,39,40,37,38,41,42,43/E:(5,6)(11,12)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;s14;s15;d16;d10s11;d17s18;d12s14;d13s15;s16;s17d23;s18;s19;s20;;;s28s29;s28;s31;s29s32;s33;;;s21s23s30;s22s24s33;s25s27;s26s31s35;d25;d26;s32s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s39;/rC:;-3.1725,8.4245,0;4.1289,9.637,0;-.8675,.4975,0;.8675,.4975,0;-3.1127,7.4263,0;4.3949,8.6731,0;-2.338,8.9754,0;3.1611,9.8886,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2183,6.979,0;3.6931,7.9607,0;-1.4436,8.5281,0;2.4593,9.1762,0;-.5127,8.8935,0;1.4603,9.2211,0;-.1613,9.8297,0;0,2.0104,0;.8252,9.9935,0;-1.3838,7.5299,0;2.7253,8.2123,0;.1224,8.121,0;1.1089,8.2849,0;-.622,10.7173,0;0,3.7604,0;.9742,10.9823,0;.134,5.2604,0;1.1089,6.0379,0;.134,6.2604,0;-.866,5.2604,0;2.8657,6.8839,0;1.8907,6.6614,0;2.65,5.0847,0;-1.7321,3.7604,0;5.5467,7.4958,0;-.4159,7.2783,0;1.8907,7.6614,0;.0798,11.4296,0;-.866,4.2604,0;-1.6108,10.8663,0;.866,4.2604,0;4.5718,7.2733,0;0,-.5,0;-3.6197,8.6482,0;4.4798,9.9932,0;-1.3001,.2469,0;1.3001,.2469,0;-3.53,7.1509,0;4.8789,8.5473,0;-2.3679,9.4745,0;3.028,10.3706,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1884,6.4799,0;3.8262,7.4787,0;1.1499,11.4505,0;1.4581,10.8565,0;.134,4.7604,0;.634,5.2604,0;1.4998,5.7261,0;.892,5.5874,0;-.3535,6.1491,0;-1.366,5.2604,0;2.7544,7.3714,0;2.1995,4.8677,0;3.1005,5.3016,0;2.867,4.6342,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;5.4355,7.9833,0;5.658,7.0084,0;6.0342,7.6071,0;-.0021,11.9229,0;

Duplicates CHEMBL5199540

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.sdf

Formula	C₃₆H₃₂N₄O₃
MW	568.67
InChIKey	UDRCSSHYOOAFFX-YLHGWYNBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	9
Number_Bonds	83
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.6
logP	6.6941
PSA	68.5
MR	172.927
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.30931
PM7_Total_Energy_ev	-6481.91979
PM7_Electronic_Energy_ev	-72391.02261
PM7_Dipole_Debye	7.22857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.655
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	508.83
PM7_COSMO_Volue_cubic_ang	662.86
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	7.655
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-4.086
PM7_Electronigativity_ev	4.086
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	2.338945923227795
OPENEYE_Name	~{N}-[(2~{S},3~{R},4~{R},6~{S})-3-methoxy-2-methyl-16-oxo-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C2CC3CC(C2OC)(n4c5ccccc5c6c4c7n3c8ccccc8c7c9c6CNC9=O)C)C
Canonical_SMILES	CO[C@@H]1[C@@H](C[C@H]2C[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C
InChI	1/C36H32N4O3/c1-36-18-21(17-27(33(36)43-3)38(2)35(42)20-11-5-4-6-12-20)39-25-15-9-7-13-22(25)29-30-24(19-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/f/h37H
InChI_3D	1S/C36H32N4O3/c1-36-18-21(17-27(33(36)43-3)38(2)35(42)20-11-5-4-6-12-20)39-25-15-9-7-13-22(25)29-30-24(19-37-34(30)41)28-23-14-8-10-16-26(23)40(36)32(28)31(29)39/h4-16,21,27,33H,17-19H2,1-3H3,(H,37,41)/t21-,27+,33+,36-/m0/s1
AuxInfo	1/1/N:34,35,36,1,4,5,2,3,6,7,10,11,8,9,12,13,28,29,27,19,30,14,15,20,21,22,31,17,16,18,23,24,32,25,26,33,39,40,37,38,41,42,43/E:(5,6)(11,12)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;d8;d9;s14;s15;d16;d10s11;d17s18;d12s14;d13s15;s16;s17d23;s18;s19;s20;;;s28s29;s28;s31;s29s32;s33;;;s21s23s30;s22s24s33;s25s27;s26s31s35;d25;d26;s32s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s39;/rC:;-3.1725,8.4245,0;4.1289,9.637,0;-.8675,.4975,0;.8675,.4975,0;-3.1127,7.4263,0;4.3949,8.6731,0;-2.338,8.9754,0;3.1611,9.8886,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2183,6.979,0;3.6931,7.9607,0;-1.4436,8.5281,0;2.4593,9.1762,0;-.5127,8.8935,0;1.4603,9.2211,0;-.1613,9.8297,0;0,2.0104,0;.8252,9.9935,0;-1.3838,7.5299,0;2.7253,8.2123,0;.1224,8.121,0;1.1089,8.2849,0;-.622,10.7173,0;0,3.7604,0;.9742,10.9823,0;.134,5.2604,0;1.1089,6.0379,0;.134,6.2604,0;-.866,5.2604,0;2.8657,6.8839,0;1.8907,6.6614,0;2.65,5.0847,0;-1.7321,3.7604,0;5.5467,7.4958,0;-.4159,7.2783,0;1.8907,7.6614,0;.0798,11.4296,0;-.866,4.2604,0;-1.6108,10.8663,0;.866,4.2604,0;4.5718,7.2733,0;0,-.5,0;-3.6197,8.6482,0;4.4798,9.9932,0;-1.3001,.2469,0;1.3001,.2469,0;-3.53,7.1509,0;4.8789,8.5473,0;-2.3679,9.4745,0;3.028,10.3706,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1884,6.4799,0;3.8262,7.4787,0;1.1499,11.4505,0;1.4581,10.8565,0;.134,4.7604,0;.634,5.2604,0;1.4998,5.7261,0;.892,5.5874,0;-.3535,6.1491,0;-1.366,5.2604,0;2.7544,7.3714,0;2.1995,4.8677,0;3.1005,5.3016,0;2.867,4.6342,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;5.4355,7.9833,0;5.658,7.0084,0;6.0342,7.6071,0;-.0021,11.9229,0;
Duplicates	CHEMBL5199540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199540.sdf