CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185135 (2526894)

Formula C₃₃H₃₇N₃O₁₄

MW 699.67

InChIKey OPMHFENUIVQXDF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 17

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 1.05

logP 1.6449

PSA 206.11

MR 167.542

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.33428

PM7_Total_Energy_ev -9243.57287

PM7_Electronic_Energy_ev -101840.64772

PM7_Dipole_Debye 2.85195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 621.95

PM7_COSMO_Volue_cubic_ang 808.59

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.6749620554550932

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

SMILES c1ccc2c(c1)cnn2NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)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)Nn1ncc2c1cccc2)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/C33H37N3O14/c1-16(37)43-13-22-10-11-23-24(31(42)35-36-25-9-7-6-8-21(25)12-34-36)14-45-32(27(22)23)50-33-30(48-20(5)41)29(47-19(4)40)28(46-18(3)39)26(49-33)15-44-17(2)38/h6-10,12,14,23,26-30,32-33H,11,13,15H2,1-5H3,(H,35,42)/f/h35H

InChI_3D 1S/C33H37N3O14/c1-16(37)43-13-22-10-11-23-24(31(42)35-36-25-9-7-6-8-21(25)12-34-36)14-45-32(27(22)23)50-33-30(48-20(5)41)29(47-19(4)40)28(46-18(3)39)26(49-33)15-44-17(2)38/h6-10,12,14,23,26-30,32-33H,11,13,15H2,1-5H3,(H,35,42)/t23-,26-,27-,28-,29+,30-,32+,33+/m1/s1

AuxInfo 1/1/N:30,31,28,27,29,1,2,3,4,8,18,5,32,9,33,16,17,14,13,15,6,11,19,10,7,24,20,22,21,23,12,25,26,34,36,35,41,42,39,38,40,37,48,49,43,46,45,47,44,50/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;;;d9;d8;s10;;;;;;s8;s10s18;s11s19;;s21;s21;s22;s20;s23;s13;s14;s15;s16;s17;s11;s24;d5;s7s34;s12s35;d12;d13;d14;d15;d16;d17;s9s25;s24s26;s13s21;s14s22;s15s23;s16s32;s17s33;s25s26;s1;s2;s3;s4;s5;s8;s9;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;5.2548,4.1768,0;1.9743,4.7134,0;2.6428,3.9621,0;4.9436,5.1347,0;2.3337,3.011,0;2.3146,11.5093,0;-.8828,10.4544,0;4.8364,9.2708,0;7.1137,6.6482,0;-1.0696,4.8695,0;4.4401,3.5851,0;3.6253,4.1768,0;3.9365,5.1346,0;1.6036,9.2057,0;.7516,8.682,0;2.4858,8.7347,0;.7822,7.6773,0;3.2645,5.8752,0;2.5164,7.73,0;1.3249,11.652,0;-1.5035,9.6704,0;5.8262,9.1281,0;7.5205,5.7347,0;-1.7324,5.6183,0;5.5314,5.9437,0;.2273,6.0176,0;3.2858,.5022,0;2.6938,1.3168,0;3.0029,2.2678,0;1.3556,2.8031,0;2.9331,12.2952,0;-1.2514,11.384,0;4.4651,10.1993,0;7.7015,7.4573,0;-1.3867,3.9211,0;2.2851,5.6699,0;1.6647,7.1962,0;2.6859,10.5808,0;.1066,10.3088,0;4.2179,8.485,0;6.1192,6.7527,0;-.0897,5.0692,0;2.8904,6.8026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;5.7304,4.0223,0;1.4849,4.6108,0;4.1055,3.2135,0;4.7746,3.2135,0;3.2896,4.5474,0;4.139,5.5918,0;1.2711,9.5791,0;.262,8.5808,0;2.6416,9.2099,0;.2875,7.7501,0;3.6881,6.1408,0;3.0057,7.8327,0;1.3962,12.1469,0;1.2535,11.1572,0;.83,11.7234,0;-1.1115,9.36,0;-1.8955,9.9807,0;-1.8139,9.2784,0;5.7548,8.6332,0;5.8975,9.623,0;6.321,9.0568,0;7.0637,5.5313,0;7.9772,5.9381,0;7.7238,5.2779,0;-2.1068,5.2869,0;-2.0638,5.9927,0;-1.358,5.9497,0;5.9359,5.6498,0;5.1269,6.2376,0;-.2469,6.1761,0;.7015,5.8591,0;3.4919,2.3718,0;

Duplicates CHEMBL5185135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.sdf

Formula	C₃₃H₃₇N₃O₁₄
MW	699.67
InChIKey	OPMHFENUIVQXDF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	17
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	1.05
logP	1.6449
PSA	206.11
MR	167.542
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.33428
PM7_Total_Energy_ev	-9243.57287
PM7_Electronic_Energy_ev	-101840.64772
PM7_Dipole_Debye	2.85195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	621.95
PM7_COSMO_Volue_cubic_ang	808.59
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.6749620554550932
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-(indazol-1-ylcarbamoyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)cnn2NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)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)Nn1ncc2c1cccc2)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/C33H37N3O14/c1-16(37)43-13-22-10-11-23-24(31(42)35-36-25-9-7-6-8-21(25)12-34-36)14-45-32(27(22)23)50-33-30(48-20(5)41)29(47-19(4)40)28(46-18(3)39)26(49-33)15-44-17(2)38/h6-10,12,14,23,26-30,32-33H,11,13,15H2,1-5H3,(H,35,42)/f/h35H
InChI_3D	1S/C33H37N3O14/c1-16(37)43-13-22-10-11-23-24(31(42)35-36-25-9-7-6-8-21(25)12-34-36)14-45-32(27(22)23)50-33-30(48-20(5)41)29(47-19(4)40)28(46-18(3)39)26(49-33)15-44-17(2)38/h6-10,12,14,23,26-30,32-33H,11,13,15H2,1-5H3,(H,35,42)/t23-,26-,27-,28-,29+,30-,32+,33+/m1/s1
AuxInfo	1/1/N:30,31,28,27,29,1,2,3,4,8,18,5,32,9,33,16,17,14,13,15,6,11,19,10,7,24,20,22,21,23,12,25,26,34,36,35,41,42,39,38,40,37,48,49,43,46,45,47,44,50/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;;;d9;d8;s10;;;;;;s8;s10s18;s11s19;;s21;s21;s22;s20;s23;s13;s14;s15;s16;s17;s11;s24;d5;s7s34;s12s35;d12;d13;d14;d15;d16;d17;s9s25;s24s26;s13s21;s14s22;s15s23;s16s32;s17s33;s25s26;s1;s2;s3;s4;s5;s8;s9;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;5.2548,4.1768,0;1.9743,4.7134,0;2.6428,3.9621,0;4.9436,5.1347,0;2.3337,3.011,0;2.3146,11.5093,0;-.8828,10.4544,0;4.8364,9.2708,0;7.1137,6.6482,0;-1.0696,4.8695,0;4.4401,3.5851,0;3.6253,4.1768,0;3.9365,5.1346,0;1.6036,9.2057,0;.7516,8.682,0;2.4858,8.7347,0;.7822,7.6773,0;3.2645,5.8752,0;2.5164,7.73,0;1.3249,11.652,0;-1.5035,9.6704,0;5.8262,9.1281,0;7.5205,5.7347,0;-1.7324,5.6183,0;5.5314,5.9437,0;.2273,6.0176,0;3.2858,.5022,0;2.6938,1.3168,0;3.0029,2.2678,0;1.3556,2.8031,0;2.9331,12.2952,0;-1.2514,11.384,0;4.4651,10.1993,0;7.7015,7.4573,0;-1.3867,3.9211,0;2.2851,5.6699,0;1.6647,7.1962,0;2.6859,10.5808,0;.1066,10.3088,0;4.2179,8.485,0;6.1192,6.7527,0;-.0897,5.0692,0;2.8904,6.8026,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;5.7304,4.0223,0;1.4849,4.6108,0;4.1055,3.2135,0;4.7746,3.2135,0;3.2896,4.5474,0;4.139,5.5918,0;1.2711,9.5791,0;.262,8.5808,0;2.6416,9.2099,0;.2875,7.7501,0;3.6881,6.1408,0;3.0057,7.8327,0;1.3962,12.1469,0;1.2535,11.1572,0;.83,11.7234,0;-1.1115,9.36,0;-1.8955,9.9807,0;-1.8139,9.2784,0;5.7548,8.6332,0;5.8975,9.623,0;6.321,9.0568,0;7.0637,5.5313,0;7.9772,5.9381,0;7.7238,5.2779,0;-2.1068,5.2869,0;-2.0638,5.9927,0;-1.358,5.9497,0;5.9359,5.6498,0;5.1269,6.2376,0;-.2469,6.1761,0;.7015,5.8591,0;3.4919,2.3718,0;
Duplicates	CHEMBL5185135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185135.sdf