CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196516 (2539316)

Formula C₂₇H₃₃N₅O₁₄

MW 651.58

InChIKey SVNJMBIIDZEYBY-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 19

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -1.01

logP -0.3233

PSA 242.75

MR 146.248

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.72709

PM7_Total_Energy_ev -8825.33496

PM7_Electronic_Energy_ev -92793.46351

PM7_Dipole_Debye 5.61448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 572.8

PM7_COSMO_Volue_cubic_ang 738.43

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 3.0865636808179597

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(2~{H}-tetrazol-5-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1(nn[nH]n1)NC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1n[nH]nn1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C27H33N5O14/c1-11(33)39-8-16-6-7-17-18(24(38)28-27-29-31-32-30-27)9-41-25(20(16)17)46-26-23(44-15(5)37)22(43-14(4)36)21(42-13(3)35)19(45-26)10-40-12(2)34/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H2,28,29,30,31,32,38)/f/h28,31H

InChI_3D 1S/C27H33N5O14/c1-11(33)39-8-16-6-7-17-18(24(38)28-27-29-31-32-30-27)9-41-25(20(16)17)46-26-23(44-15(5)37)22(43-14(4)36)21(42-13(3)35)19(45-26)10-40-12(2)34/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H2,28,29,30,31,32,38)/t17-,19-,20-,21-,22+,23-,25+,26+/m1/s1

AuxInfo 1/1/N:24,25,22,21,23,2,12,26,3,27,10,11,8,7,9,5,13,4,18,14,16,15,17,6,19,20,1,32,28,29,30,31,37,38,35,34,36,33,44,45,39,42,41,43,40,46/E:(29,30)(31,32)/F:24,25,22,21,23,2,12,26,3,27,10,11,8,7,9,5,13,4,18,14,16,15,17,6,19,20,1,32,29,28,31,30,37,38,35,34,36,33,44,45,39,42,41,43,40,46/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s4;;;;;;s2;s4s12;s5s13;;s15;s15;s16;s14;s17;s7;s8;s9;s10;s11;s5;s18;s1;d1;d28;s29s30;s1s6;d6;d7;d8;d9;d10;d11;s3s19;s18s20;s7s15;s8s16;s9s17;s10s26;s11s27;s19s20;s2;s3;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;-2.8612,2.5597,0;-3.3962,-.7211,0;-2.6452,-.0523,0;-3.819,2.248,0;-1.694,-.3609,0;-10.1924,-.384,0;-8.4388,-3.3041,0;-7.955,2.1388,0;-5.3335,4.4174,0;-4.2624,-3.5276,0;-2.2691,1.7452,0;-2.8605,.9301,0;-3.8184,1.2409,0;-7.8883,-1.0939,0;-7.3643,-1.9456,0;-7.4178,-.2115,0;-6.3596,-1.9146,0;-4.5587,.5685,0;-6.4131,-.1805,0;-10.3346,-1.3738,0;-7.6545,-3.9245,0;-7.8128,3.1287,0;-6.1428,5.0048,0;-3.3138,-3.8442,0;-4.6283,2.8354,0;-5.411,-2.2312,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-1.4857,-1.3389,0;-10.9785,.2341,0;-9.3682,-3.6731,0;-8.8834,1.7671,0;-4.4202,4.8246,0;-5.0109,-4.1908,0;-4.3529,-.4108,0;-5.8789,-1.0319,0;-9.264,-.0122,0;-8.2937,-2.3147,0;-7.1689,1.5207,0;-5.4376,3.4228,0;-4.4625,-2.5478,0;-5.4859,.194,0;-2.7069,3.0353,0;-3.2935,-1.2105,0;-1.8973,1.4108,0;-1.8976,2.0799,0;-3.2309,.5943,0;-4.2757,1.4432,0;-8.2616,-1.4266,0;-7.2628,-2.4352,0;-7.893,-.0559,0;-6.4322,-2.4093,0;-4.8245,.992,0;-6.516,.3088,0;-10.8295,-1.3027,0;-9.8397,-1.4449,0;-10.4057,-1.8687,0;-7.3443,-3.5323,0;-7.9647,-4.3166,0;-7.2624,-4.2347,0;-8.3077,3.1998,0;-7.3179,3.0576,0;-7.7417,3.6236,0;-5.8491,5.4094,0;-6.4365,4.6001,0;-6.5475,5.2985,0;-3.4721,-4.3185,0;-3.1555,-3.3699,0;-2.8396,-4.0025,0;-4.3346,3.2401,0;-4.922,2.4308,0;-5.5693,-2.7055,0;-5.2527,-1.757,0;2.0955,.1538,0;-1.0554,.7976,0;

Duplicates CHEMBL5196516

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.sdf

Formula	C₂₇H₃₃N₅O₁₄
MW	651.58
InChIKey	SVNJMBIIDZEYBY-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	19
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-1.01
logP	-0.3233
PSA	242.75
MR	146.248
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.72709
PM7_Total_Energy_ev	-8825.33496
PM7_Electronic_Energy_ev	-92793.46351
PM7_Dipole_Debye	5.61448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	572.8
PM7_COSMO_Volue_cubic_ang	738.43
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	3.0865636808179597
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(2~{H}-tetrazol-5-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1(nn[nH]n1)NC(=O)C2=COC(C3C2CC=C3COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1n[nH]nn1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C27H33N5O14/c1-11(33)39-8-16-6-7-17-18(24(38)28-27-29-31-32-30-27)9-41-25(20(16)17)46-26-23(44-15(5)37)22(43-14(4)36)21(42-13(3)35)19(45-26)10-40-12(2)34/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H2,28,29,30,31,32,38)/f/h28,31H
InChI_3D	1S/C27H33N5O14/c1-11(33)39-8-16-6-7-17-18(24(38)28-27-29-31-32-30-27)9-41-25(20(16)17)46-26-23(44-15(5)37)22(43-14(4)36)21(42-13(3)35)19(45-26)10-40-12(2)34/h6,9,17,19-23,25-26H,7-8,10H2,1-5H3,(H2,28,29,30,31,32,38)/t17-,19-,20-,21-,22+,23-,25+,26+/m1/s1
AuxInfo	1/1/N:24,25,22,21,23,2,12,26,3,27,10,11,8,7,9,5,13,4,18,14,16,15,17,6,19,20,1,32,28,29,30,31,37,38,35,34,36,33,44,45,39,42,41,43,40,46/E:(29,30)(31,32)/F:24,25,22,21,23,2,12,26,3,27,10,11,8,7,9,5,13,4,18,14,16,15,17,6,19,20,1,32,29,28,31,30,37,38,35,34,36,33,44,45,39,42,41,43,40,46/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s4;;;;;;s2;s4s12;s5s13;;s15;s15;s16;s14;s17;s7;s8;s9;s10;s11;s5;s18;s1;d1;d28;s29s30;s1s6;d6;d7;d8;d9;d10;d11;s3s19;s18s20;s7s15;s8s16;s9s17;s10s26;s11s27;s19s20;s2;s3;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;-2.8612,2.5597,0;-3.3962,-.7211,0;-2.6452,-.0523,0;-3.819,2.248,0;-1.694,-.3609,0;-10.1924,-.384,0;-8.4388,-3.3041,0;-7.955,2.1388,0;-5.3335,4.4174,0;-4.2624,-3.5276,0;-2.2691,1.7452,0;-2.8605,.9301,0;-3.8184,1.2409,0;-7.8883,-1.0939,0;-7.3643,-1.9456,0;-7.4178,-.2115,0;-6.3596,-1.9146,0;-4.5587,.5685,0;-6.4131,-.1805,0;-10.3346,-1.3738,0;-7.6545,-3.9245,0;-7.8128,3.1287,0;-6.1428,5.0048,0;-3.3138,-3.8442,0;-4.6283,2.8354,0;-5.411,-2.2312,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-1.4857,-1.3389,0;-10.9785,.2341,0;-9.3682,-3.6731,0;-8.8834,1.7671,0;-4.4202,4.8246,0;-5.0109,-4.1908,0;-4.3529,-.4108,0;-5.8789,-1.0319,0;-9.264,-.0122,0;-8.2937,-2.3147,0;-7.1689,1.5207,0;-5.4376,3.4228,0;-4.4625,-2.5478,0;-5.4859,.194,0;-2.7069,3.0353,0;-3.2935,-1.2105,0;-1.8973,1.4108,0;-1.8976,2.0799,0;-3.2309,.5943,0;-4.2757,1.4432,0;-8.2616,-1.4266,0;-7.2628,-2.4352,0;-7.893,-.0559,0;-6.4322,-2.4093,0;-4.8245,.992,0;-6.516,.3088,0;-10.8295,-1.3027,0;-9.8397,-1.4449,0;-10.4057,-1.8687,0;-7.3443,-3.5323,0;-7.9647,-4.3166,0;-7.2624,-4.2347,0;-8.3077,3.1998,0;-7.3179,3.0576,0;-7.7417,3.6236,0;-5.8491,5.4094,0;-6.4365,4.6001,0;-6.5475,5.2985,0;-3.4721,-4.3185,0;-3.1555,-3.3699,0;-2.8396,-4.0025,0;-4.3346,3.2401,0;-4.922,2.4308,0;-5.5693,-2.7055,0;-5.2527,-1.757,0;2.0955,.1538,0;-1.0554,.7976,0;
Duplicates	CHEMBL5196516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196516.sdf