CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187870_s0_t0 (2529809)

Formula C₃₆H₅₅N₃O₆

MW 625.85

InChIKey RPFXEUPDRDEQNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.16

logP 5.9745

PSA 115.67

MR 173.649

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.97418

PM7_Total_Energy_ev -7493.29636

PM7_Electronic_Energy_ev -96933.68696

PM7_Dipole_Debye 8.45511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 535.11

PM7_COSMO_Volue_cubic_ang 800.62

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.6227240408787846

OPENEYE_Name 3-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)propyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

SMILES c1[n-][n+](cn1)CCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C

Canonical_SMILES COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCn1[nH]cnc1)(C)C

InChI 1/C36H55N3O6/c1-22(2)23-10-13-36(31(42)44-17-9-16-39-21-37-20-38-39)15-14-33(5)24(29(23)36)18-25(40)30-34(33,6)12-11-26-32(3,4)45-27(35(26,30)7)19-28(41)43-8/h20-21,23-27,29-30,40H,1,9-19H2,2-8H3

InChI_3D 1S/C36H56N3O6/c1-22(2)23-10-13-36(31(42)44-17-9-16-39-21-37-20-38-39)15-14-33(5)24(29(23)36)18-25(40)30-34(33,6)12-11-26-32(3,4)45-27(35(26,30)7)19-28(41)43-8/h20-21,23-27,29-30,40H,1,9-19H2,2-8H3,(H,37,38)/t23-,24-,25+,26-,27+,29-,30+,33+,34-,35+,36-/m0/s1

AuxInfo 1/0/N:3,26,30,31,27,28,29,32,34,7,8,11,9,12,10,35,36,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,38,37,39,43,41,40,45,44,42/E:(3,4)/CRV:39.5/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s1;d1s2;d2s35s37;d5;d6;s20s25;s19;s5s36;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;/rC:;-1.308,.9518,0;-6.7766,4.4722,0;-7.3631,3.6623,0;-4.0009,1.6712,0;-12.8215,-1.2909,0;-6.0897,3.2507,0;-7.689,-2.484,0;-5.3456,2.5827,0;-5.3428,.7556,0;-7.1024,-1.6741,0;-5.9293,-.0543,0;-8.3268,1.0647,0;-6.955,2.7494,0;-8.6836,-2.381,0;-7.3321,.9616,0;-6.7456,1.7716,0;-8.5052,-.6582,0;-8.9134,.2547,0;-10.0861,-1.5741,0;-5.7509,1.6686,0;-6.924,.0487,0;-7.5105,-.7612,0;-9.0918,-1.4681,0;-9.4258,-3.0513,0;-8.3578,3.7653,0;-7.9187,.1517,0;-8.0971,-1.5711,0;-9.9645,-2.985,0;-8.1235,-4.2203,0;-10.4522,-4.4686,0;-12.6431,.432,0;-11.8268,-1.3939,0;-1.5022,2.5411,0;-.5022,2.5426,0;-2.5022,2.5395,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-3.4996,.806,0;-13.4081,-2.1008,0;-10.2925,-2.5526,0;-9.7415,-.3057,0;-3.5022,2.538,0;-13.2296,-.378,0;.2934,-.4049,0;-1.7836,1.1061,0;-6.9806,4.9287,0;-6.2792,4.4207,0;-6.3842,3.6548,0;-5.7187,3.5858,0;-7.2392,-2.7025,0;-7.826,-2.9649,0;-5.0523,2.9877,0;-4.9122,2.3334,0;-4.9287,1.0359,0;-4.9949,.3965,0;-6.6883,-1.3939,0;-6.7545,-2.0333,0;-5.4796,-.2728,0;-6.0664,-.5351,0;-8.7765,1.2832,0;-8.1897,1.5455,0;-7.4303,2.5942,0;-8.5284,-2.8563,0;-6.8348,.9101,0;-7.2348,1.8748,0;-9.0026,-.6067,0;-9.2612,.6139,0;-10.0869,-1.0741,0;-8.4093,3.268,0;-8.3063,4.2627,0;-8.8551,3.8168,0;-7.9702,-.3456,0;-7.8672,.6491,0;-8.416,.2032,0;-8.502,-1.2778,0;-7.6921,-1.8644,0;-8.3904,-1.9761,0;-9.5311,-3.2343,0;-10.3978,-2.7356,0;-10.2138,-3.4184,0;-7.7895,-3.8482,0;-8.4575,-4.5924,0;-7.7514,-4.5543,0;-10.0473,-4.7619,0;-10.8572,-4.1754,0;-10.7455,-4.8736,0;-13.048,.7252,0;-12.2381,.1387,0;-12.3498,.8369,0;-11.7753,-.8965,0;-11.8783,-1.8912,0;-1.5015,2.0411,0;-1.503,3.0411,0;-.0022,2.5434,0;-.503,3.0426,0;-2.5015,2.0395,0;-2.503,3.0395,0;-10.1913,-.0872,0;

Duplicates CHEMBL5187870_s0_t0;CHEMBL5187870_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.sdf

Formula	C₃₆H₅₅N₃O₆
MW	625.85
InChIKey	RPFXEUPDRDEQNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.16
logP	5.9745
PSA	115.67
MR	173.649
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.97418
PM7_Total_Energy_ev	-7493.29636
PM7_Electronic_Energy_ev	-96933.68696
PM7_Dipole_Debye	8.45511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	535.11
PM7_COSMO_Volue_cubic_ang	800.62
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.6227240408787846
OPENEYE_Name	3-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)propyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate
SMILES	c1[n-][n+](cn1)CCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C
Canonical_SMILES	COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCn1[nH]cnc1)(C)C
InChI	1/C36H55N3O6/c1-22(2)23-10-13-36(31(42)44-17-9-16-39-21-37-20-38-39)15-14-33(5)24(29(23)36)18-25(40)30-34(33,6)12-11-26-32(3,4)45-27(35(26,30)7)19-28(41)43-8/h20-21,23-27,29-30,40H,1,9-19H2,2-8H3
InChI_3D	1S/C36H56N3O6/c1-22(2)23-10-13-36(31(42)44-17-9-16-39-21-37-20-38-39)15-14-33(5)24(29(23)36)18-25(40)30-34(33,6)12-11-26-32(3,4)45-27(35(26,30)7)19-28(41)43-8/h20-21,23-27,29-30,40H,1,9-19H2,2-8H3,(H,37,38)/t23-,24-,25+,26-,27+,29-,30+,33+,34-,35+,36-/m0/s1
AuxInfo	1/0/N:3,26,30,31,27,28,29,32,34,7,8,11,9,12,10,35,36,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,38,37,39,43,41,40,45,44,42/E:(3,4)/CRV:39.5/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s1;d1s2;d2s35s37;d5;d6;s20s25;s19;s5s36;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;/rC:;-1.308,.9518,0;-6.7766,4.4722,0;-7.3631,3.6623,0;-4.0009,1.6712,0;-12.8215,-1.2909,0;-6.0897,3.2507,0;-7.689,-2.484,0;-5.3456,2.5827,0;-5.3428,.7556,0;-7.1024,-1.6741,0;-5.9293,-.0543,0;-8.3268,1.0647,0;-6.955,2.7494,0;-8.6836,-2.381,0;-7.3321,.9616,0;-6.7456,1.7716,0;-8.5052,-.6582,0;-8.9134,.2547,0;-10.0861,-1.5741,0;-5.7509,1.6686,0;-6.924,.0487,0;-7.5105,-.7612,0;-9.0918,-1.4681,0;-9.4258,-3.0513,0;-8.3578,3.7653,0;-7.9187,.1517,0;-8.0971,-1.5711,0;-9.9645,-2.985,0;-8.1235,-4.2203,0;-10.4522,-4.4686,0;-12.6431,.432,0;-11.8268,-1.3939,0;-1.5022,2.5411,0;-.5022,2.5426,0;-2.5022,2.5395,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-3.4996,.806,0;-13.4081,-2.1008,0;-10.2925,-2.5526,0;-9.7415,-.3057,0;-3.5022,2.538,0;-13.2296,-.378,0;.2934,-.4049,0;-1.7836,1.1061,0;-6.9806,4.9287,0;-6.2792,4.4207,0;-6.3842,3.6548,0;-5.7187,3.5858,0;-7.2392,-2.7025,0;-7.826,-2.9649,0;-5.0523,2.9877,0;-4.9122,2.3334,0;-4.9287,1.0359,0;-4.9949,.3965,0;-6.6883,-1.3939,0;-6.7545,-2.0333,0;-5.4796,-.2728,0;-6.0664,-.5351,0;-8.7765,1.2832,0;-8.1897,1.5455,0;-7.4303,2.5942,0;-8.5284,-2.8563,0;-6.8348,.9101,0;-7.2348,1.8748,0;-9.0026,-.6067,0;-9.2612,.6139,0;-10.0869,-1.0741,0;-8.4093,3.268,0;-8.3063,4.2627,0;-8.8551,3.8168,0;-7.9702,-.3456,0;-7.8672,.6491,0;-8.416,.2032,0;-8.502,-1.2778,0;-7.6921,-1.8644,0;-8.3904,-1.9761,0;-9.5311,-3.2343,0;-10.3978,-2.7356,0;-10.2138,-3.4184,0;-7.7895,-3.8482,0;-8.4575,-4.5924,0;-7.7514,-4.5543,0;-10.0473,-4.7619,0;-10.8572,-4.1754,0;-10.7455,-4.8736,0;-13.048,.7252,0;-12.2381,.1387,0;-12.3498,.8369,0;-11.7753,-.8965,0;-11.8783,-1.8912,0;-1.5015,2.0411,0;-1.503,3.0411,0;-.0022,2.5434,0;-.503,3.0426,0;-2.5015,2.0395,0;-2.503,3.0395,0;-10.1913,-.0872,0;
Duplicates	CHEMBL5187870_s0_t0;CHEMBL5187870_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187870_s0_t0.sdf