CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193622 (2536129)

Formula C₃₀H₃₆N₂O₁₄

MW 648.62

InChIKey HUZMDICXBVXIJL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 1.0967

PSA 193.22

MR 152.241

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.76756

PM7_Total_Energy_ev -8676.19165

PM7_Electronic_Energy_ev -92782.59783

PM7_Dipole_Debye 5.45723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 583.99

PM7_COSMO_Volue_cubic_ang 759.57

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.5317114739431896

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

SMILES c1ccn(c1)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)Nn1cccc1)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/C30H36N2O14/c1-15(33)39-12-20-8-9-21-22(28(38)31-32-10-6-7-11-32)13-41-29(24(20)21)46-30-27(44-19(5)37)26(43-18(4)36)25(42-17(3)35)23(45-30)14-40-16(2)34/h6-8,10-11,13,21,23-27,29-30H,9,12,14H2,1-5H3,(H,31,38)/f/h31H

InChI_3D 1S/C30H36N2O14/c1-15(33)39-12-20-8-9-21-22(28(38)31-32-10-6-7-11-32)13-41-29(24(20)21)46-30-27(44-19(5)37)26(43-18(4)36)25(42-17(3)35)23(45-30)14-40-16(2)34/h6-8,10-11,13,21,23-27,29-30H,9,12,14H2,1-5H3,(H,31,38)/t21-,23-,24-,25-,26+,27-,29+,30+/m1/s1

AuxInfo 1/1/N:27,28,25,24,26,1,2,5,15,3,4,29,6,30,13,14,11,10,12,8,16,7,21,17,19,18,20,9,22,23,32,31,37,38,35,34,36,33,44,45,39,42,41,43,40,46/E:(6,7)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;s7;;;;;;s5;s7s15;s8s16;;s18;s18;s19;s17;s20;s10;s11;s12;s13;s14;s8;s21;s3s4;s9s31;d9;d10;d11;d12;d13;d14;s6s22;s21s23;s10s18;s11s19;s12s20;s13s29;s14s30;s22s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.0472,5.0565,0;-1.2378,4.5478,0;-.369,4.0413,0;1.454,5.8704,0;-.3675,3.0413,0;-3.0244,11.1136,0;-5.7362,9.118,0;.0677,9.7688,0;3.0468,7.9829,0;-6.3485,5.593,0;1.4565,4.241,0;.4982,4.5505,0;.4966,5.5576,0;-2.985,8.703,0;-3.6323,7.9407,0;-2.0002,8.5293,0;-3.2913,6.9951,0;-.3721,6.0529,0;-1.6592,7.5837,0;-2.6806,12.0526,0;-6.3753,9.8872,0;1.0529,9.9404,0;3.3543,8.9344,0;-5.7095,4.8238,0;1.7615,6.8219,0;-5.0162,6.6998,0;.5008,1.5426,0;.4993,2.5426,0;-1.2328,2.54,0;-4.0096,10.9419,0;-6.0829,8.18,0;-.5735,10.5361,0;3.7171,7.2408,0;-7.3341,5.4242,0;-1.2394,5.5536,0;-2.303,6.8118,0;-2.3832,10.3463,0;-4.7506,9.2868,0;-.2762,8.8297,0;2.069,7.7734,0;-6.0018,6.531,0;-1.0157,6.8183,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;2.5472,5.0572,0;-1.6712,4.2984,0;1.2538,3.7839,0;1.8898,3.9916,0;.0641,4.7986,0;.5471,6.055,0;-3.417,8.9547,0;-4.0663,7.6924,0;-1.9997,9.0293,0;-3.2948,6.4952,0;-.052,6.4369,0;-1.2259,7.8333,0;-2.211,11.8807,0;-3.1501,12.2246,0;-2.5086,12.5221,0;-5.9907,10.2067,0;-6.7599,9.5677,0;-6.6948,10.2718,0;.967,10.433,0;1.1387,9.4479,0;1.5455,10.0263,0;3.8301,8.7807,0;2.8786,9.0882,0;3.5081,9.4102,0;-6.0941,4.5043,0;-5.3249,5.1433,0;-5.39,4.4392,0;1.2857,6.9757,0;2.2372,6.6681,0;-5.1006,7.1926,0;-4.9318,6.2069,0;.9319,2.7933,0;

Duplicates CHEMBL5193622

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.sdf

Formula	C₃₀H₃₆N₂O₁₄
MW	648.62
InChIKey	HUZMDICXBVXIJL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	1.0967
PSA	193.22
MR	152.241
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.76756
PM7_Total_Energy_ev	-8676.19165
PM7_Electronic_Energy_ev	-92782.59783
PM7_Dipole_Debye	5.45723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	583.99
PM7_COSMO_Volue_cubic_ang	759.57
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.5317114739431896
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(pyrrol-1-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccn(c1)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)Nn1cccc1)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/C30H36N2O14/c1-15(33)39-12-20-8-9-21-22(28(38)31-32-10-6-7-11-32)13-41-29(24(20)21)46-30-27(44-19(5)37)26(43-18(4)36)25(42-17(3)35)23(45-30)14-40-16(2)34/h6-8,10-11,13,21,23-27,29-30H,9,12,14H2,1-5H3,(H,31,38)/f/h31H
InChI_3D	1S/C30H36N2O14/c1-15(33)39-12-20-8-9-21-22(28(38)31-32-10-6-7-11-32)13-41-29(24(20)21)46-30-27(44-19(5)37)26(43-18(4)36)25(42-17(3)35)23(45-30)14-40-16(2)34/h6-8,10-11,13,21,23-27,29-30H,9,12,14H2,1-5H3,(H,31,38)/t21-,23-,24-,25-,26+,27-,29+,30+/m1/s1
AuxInfo	1/1/N:27,28,25,24,26,1,2,5,15,3,4,29,6,30,13,14,11,10,12,8,16,7,21,17,19,18,20,9,22,23,32,31,37,38,35,34,36,33,44,45,39,42,41,43,40,46/E:(6,7)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;d6;d5;s7;;;;;;s5;s7s15;s8s16;;s18;s18;s19;s17;s20;s10;s11;s12;s13;s14;s8;s21;s3s4;s9s31;d9;d10;d11;d12;d13;d14;s6s22;s21s23;s10s18;s11s19;s12s20;s13s29;s14s30;s22s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.0472,5.0565,0;-1.2378,4.5478,0;-.369,4.0413,0;1.454,5.8704,0;-.3675,3.0413,0;-3.0244,11.1136,0;-5.7362,9.118,0;.0677,9.7688,0;3.0468,7.9829,0;-6.3485,5.593,0;1.4565,4.241,0;.4982,4.5505,0;.4966,5.5576,0;-2.985,8.703,0;-3.6323,7.9407,0;-2.0002,8.5293,0;-3.2913,6.9951,0;-.3721,6.0529,0;-1.6592,7.5837,0;-2.6806,12.0526,0;-6.3753,9.8872,0;1.0529,9.9404,0;3.3543,8.9344,0;-5.7095,4.8238,0;1.7615,6.8219,0;-5.0162,6.6998,0;.5008,1.5426,0;.4993,2.5426,0;-1.2328,2.54,0;-4.0096,10.9419,0;-6.0829,8.18,0;-.5735,10.5361,0;3.7171,7.2408,0;-7.3341,5.4242,0;-1.2394,5.5536,0;-2.303,6.8118,0;-2.3832,10.3463,0;-4.7506,9.2868,0;-.2762,8.8297,0;2.069,7.7734,0;-6.0018,6.531,0;-1.0157,6.8183,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;2.5472,5.0572,0;-1.6712,4.2984,0;1.2538,3.7839,0;1.8898,3.9916,0;.0641,4.7986,0;.5471,6.055,0;-3.417,8.9547,0;-4.0663,7.6924,0;-1.9997,9.0293,0;-3.2948,6.4952,0;-.052,6.4369,0;-1.2259,7.8333,0;-2.211,11.8807,0;-3.1501,12.2246,0;-2.5086,12.5221,0;-5.9907,10.2067,0;-6.7599,9.5677,0;-6.6948,10.2718,0;.967,10.433,0;1.1387,9.4479,0;1.5455,10.0263,0;3.8301,8.7807,0;2.8786,9.0882,0;3.5081,9.4102,0;-6.0941,4.5043,0;-5.3249,5.1433,0;-5.39,4.4392,0;1.2857,6.9757,0;2.2372,6.6681,0;-5.1006,7.1926,0;-4.9318,6.2069,0;.9319,2.7933,0;
Duplicates	CHEMBL5193622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193622.sdf