CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188620_s0_t0 (2530610)

Formula C₃₇H₅₇N₃O₆

MW 639.87

InChIKey PQLIUOORBXZWHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 12

Unbranched_Chain 5

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 5.65

logP 6.3646

PSA 115.67

MR 178.456

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.98265

PM7_Total_Energy_ev -7643.32978

PM7_Electronic_Energy_ev -100329.07544

PM7_Dipole_Debye 6.05545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 543.61

PM7_COSMO_Volue_cubic_ang 822.91

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 2.6011609626849195

OPENEYE_Name 4-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)butyl (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)CCCCOC(=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(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCn1cnc[nH]1)(C)C

InChI 1/C37H57N3O6/c1-23(2)24-11-14-37(32(43)45-18-10-9-17-40-22-38-21-39-40)16-15-34(5)25(30(24)37)19-26(41)31-35(34,6)13-12-27-33(3,4)46-28(36(27,31)7)20-29(42)44-8/h21-22,24-28,30-31,41H,1,9-20H2,2-8H3

InChI_3D 1S/C37H58N3O6/c1-23(2)24-11-14-37(32(43)45-18-10-9-17-40-22-38-21-39-40)16-15-34(5)25(30(24)37)19-26(41)31-35(34,6)13-12-27-33(3,4)46-28(36(27,31)7)20-29(42)44-8/h21-22,24-28,30-31,41H,1,9-20H2,2-8H3,(H,38,39)/t24-,25-,26+,27-,28+,30-,31+,34+,35-,36+,37-/m0/s1

AuxInfo 1/0/N:3,26,30,31,27,28,29,32,34,35,7,8,11,9,12,10,36,37,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,39,38,40,44,42,41,46,45,43/E:(3,4)/CRV:40.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s1;d1s2;d2s36s38;d5;d6;s20s25;s19;s5s37;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;s37;s37;s44;/rC:;-1.308,.9518,0;2.1094,10.873,0;1.2995,11.4596,0;-1.3763,7.7913,0;-4.3384,16.6119,0;.2032,9.8801,0;-5.5315,11.4793,0;-.4648,9.1359,0;-2.2919,9.1331,0;-4.7216,10.8928,0;-3.1018,9.7197,0;-1.9829,12.1172,0;-.2981,10.7454,0;-5.4285,12.474,0;-2.0859,11.1225,0;-1.2759,10.5359,0;-3.7057,12.2956,0;-2.7928,12.7037,0;-4.6217,13.8765,0;-1.379,9.5413,0;-2.9988,10.7144,0;-3.8087,11.3009,0;-4.5156,12.8821,0;-6.0988,13.2161,0;1.4025,12.4543,0;-2.8958,11.709,0;-4.6186,11.8875,0;-6.0325,13.7548,0;-7.2678,11.9138,0;-7.5161,14.2426,0;-5.0453,18.1931,0;-4.4414,15.6172,0;-.5049,4.2926,0;-.5064,5.2926,0;-.5034,3.2926,0;-.508,6.2926,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2415,7.2899,0;-3.4255,17.02,0;-5.6001,14.0829,0;-3.3532,13.5319,0;-.5095,7.2926,0;-5.1483,17.1984,0;.2934,-.4049,0;-1.7836,1.1061,0;2.5659,11.0771,0;2.0579,10.3757,0;.6073,10.1746,0;.5383,9.509,0;-5.75,11.0296,0;-6.0124,11.6164,0;-.0598,8.8427,0;-.7141,8.7025,0;-2.0116,8.719,0;-2.651,8.7853,0;-4.4414,10.4787,0;-5.0808,10.5449,0;-3.3203,9.27,0;-3.5826,9.8568,0;-1.7644,12.5669,0;-1.502,11.9801,0;-.4534,11.2206,0;-5.9038,12.3188,0;-2.1374,10.6252,0;-1.1727,11.0252,0;-3.6542,12.7929,0;-2.4336,13.0516,0;-4.1217,13.8773,0;.9052,12.5058,0;1.8998,12.4028,0;1.454,12.9516,0;-3.3931,11.7605,0;-2.3984,11.6575,0;-2.8443,12.2064,0;-4.9119,11.4825,0;-4.3253,12.2924,0;-5.0236,12.1807,0;-6.2818,13.3214,0;-5.7831,14.1882,0;-6.4659,14.0042,0;-6.8957,11.5798,0;-7.6399,12.2478,0;-7.6018,11.5418,0;-7.8094,13.8376,0;-7.2229,14.6475,0;-7.9211,14.5359,0;-5.5426,18.2446,0;-4.5479,18.1416,0;-4.9938,18.6904,0;-3.944,15.5657,0;-4.9387,15.6687,0;-.0049,4.2934,0;-1.0049,4.2918,0;-1.0064,5.2918,0;-.0064,5.2934,0;-.0034,3.2934,0;-1.0034,3.2918,0;-1.008,6.2918,0;-.008,6.2934,0;-3.1347,13.9816,0;

Duplicates CHEMBL5188620_s0_t0;CHEMBL5188620_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.sdf

Formula	C₃₇H₅₇N₃O₆
MW	639.87
InChIKey	PQLIUOORBXZWHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	12
Unbranched_Chain	5
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	5.65
logP	6.3646
PSA	115.67
MR	178.456
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.98265
PM7_Total_Energy_ev	-7643.32978
PM7_Electronic_Energy_ev	-100329.07544
PM7_Dipole_Debye	6.05545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	543.61
PM7_COSMO_Volue_cubic_ang	822.91
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	2.6011609626849195
OPENEYE_Name	4-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)butyl (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)CCCCOC(=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(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCn1cnc[nH]1)(C)C
InChI	1/C37H57N3O6/c1-23(2)24-11-14-37(32(43)45-18-10-9-17-40-22-38-21-39-40)16-15-34(5)25(30(24)37)19-26(41)31-35(34,6)13-12-27-33(3,4)46-28(36(27,31)7)20-29(42)44-8/h21-22,24-28,30-31,41H,1,9-20H2,2-8H3
InChI_3D	1S/C37H58N3O6/c1-23(2)24-11-14-37(32(43)45-18-10-9-17-40-22-38-21-39-40)16-15-34(5)25(30(24)37)19-26(41)31-35(34,6)13-12-27-33(3,4)46-28(36(27,31)7)20-29(42)44-8/h21-22,24-28,30-31,41H,1,9-20H2,2-8H3,(H,38,39)/t24-,25-,26+,27-,28+,30-,31+,34+,35-,36+,37-/m0/s1
AuxInfo	1/0/N:3,26,30,31,27,28,29,32,34,35,7,8,11,9,12,10,36,37,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,39,38,40,44,42,41,46,45,43/E:(3,4)/CRV:40.5/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s1;d1s2;d2s36s38;d5;d6;s20s25;s19;s5s37;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;s37;s37;s44;/rC:;-1.308,.9518,0;2.1094,10.873,0;1.2995,11.4596,0;-1.3763,7.7913,0;-4.3384,16.6119,0;.2032,9.8801,0;-5.5315,11.4793,0;-.4648,9.1359,0;-2.2919,9.1331,0;-4.7216,10.8928,0;-3.1018,9.7197,0;-1.9829,12.1172,0;-.2981,10.7454,0;-5.4285,12.474,0;-2.0859,11.1225,0;-1.2759,10.5359,0;-3.7057,12.2956,0;-2.7928,12.7037,0;-4.6217,13.8765,0;-1.379,9.5413,0;-2.9988,10.7144,0;-3.8087,11.3009,0;-4.5156,12.8821,0;-6.0988,13.2161,0;1.4025,12.4543,0;-2.8958,11.709,0;-4.6186,11.8875,0;-6.0325,13.7548,0;-7.2678,11.9138,0;-7.5161,14.2426,0;-5.0453,18.1931,0;-4.4414,15.6172,0;-.5049,4.2926,0;-.5064,5.2926,0;-.5034,3.2926,0;-.508,6.2926,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2415,7.2899,0;-3.4255,17.02,0;-5.6001,14.0829,0;-3.3532,13.5319,0;-.5095,7.2926,0;-5.1483,17.1984,0;.2934,-.4049,0;-1.7836,1.1061,0;2.5659,11.0771,0;2.0579,10.3757,0;.6073,10.1746,0;.5383,9.509,0;-5.75,11.0296,0;-6.0124,11.6164,0;-.0598,8.8427,0;-.7141,8.7025,0;-2.0116,8.719,0;-2.651,8.7853,0;-4.4414,10.4787,0;-5.0808,10.5449,0;-3.3203,9.27,0;-3.5826,9.8568,0;-1.7644,12.5669,0;-1.502,11.9801,0;-.4534,11.2206,0;-5.9038,12.3188,0;-2.1374,10.6252,0;-1.1727,11.0252,0;-3.6542,12.7929,0;-2.4336,13.0516,0;-4.1217,13.8773,0;.9052,12.5058,0;1.8998,12.4028,0;1.454,12.9516,0;-3.3931,11.7605,0;-2.3984,11.6575,0;-2.8443,12.2064,0;-4.9119,11.4825,0;-4.3253,12.2924,0;-5.0236,12.1807,0;-6.2818,13.3214,0;-5.7831,14.1882,0;-6.4659,14.0042,0;-6.8957,11.5798,0;-7.6399,12.2478,0;-7.6018,11.5418,0;-7.8094,13.8376,0;-7.2229,14.6475,0;-7.9211,14.5359,0;-5.5426,18.2446,0;-4.5479,18.1416,0;-4.9938,18.6904,0;-3.944,15.5657,0;-4.9387,15.6687,0;-.0049,4.2934,0;-1.0049,4.2918,0;-1.0064,5.2918,0;-.0064,5.2934,0;-.0034,3.2934,0;-1.0034,3.2918,0;-1.008,6.2918,0;-.008,6.2934,0;-3.1347,13.9816,0;
Duplicates	CHEMBL5188620_s0_t0;CHEMBL5188620_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188620_s0_t0.sdf