CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2748 (808)

Formula C₃₄H₄₁NO₁₇

MW 735.69

InChIKey HIRMPNNQGZEXOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -1.25

logP -3.02592

PSA 287.54

MR 169.418

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.18356

PM7_Total_Energy_ev -9933.10935

PM7_Electronic_Energy_ev -100368.44058

PM7_Dipole_Debye 10.77493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 679.55

PM7_COSMO_Volue_cubic_ang 836.15

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.250771805933105

OPENEYE_Name [(3~{R},4~{R},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(~{S})-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl] (~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)OC(=O)C=Cc4ccc(cc4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2

InChI_3D 1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1

AuxInfo 1/0/N:2,3,4,7,8,5,6,14,9,10,15,1,32,17,33,11,12,13,34,27,18,28,16,22,23,19,20,21,24,25,26,29,30,31,35,48,36,43,44,40,41,42,45,46,47,37,51,49,50,52,38,39/E:(2,3)(4,5)(6,7)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s5d6;d7s8;s9d10;s11;w14;s15;;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1s12;t1;d16;s17s29;s27s30;s28s31;s19;s20;s21;s22;s23;s24;s25;s26;s32;s13s30;s16s18;s29s33;s31s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:3.652,2.7991,0;5.6311,.32,0;4.6451,.4869,0;6.2731,1.0867,0;-5.0972,-3.5526,0;-3.4657,-4.1429,0;4.2976,1.4302,0;5.9256,2.03,0;-5.4392,-4.4979,0;-3.8077,-5.0881,0;-4.1122,-3.3799,0;4.9361,2.2065,0;-4.7961,-5.2704,0;-3.772,-2.4396,0;-2.7875,-2.264,0;-2.4473,-1.3237,0;-.8675,1.5027,0;-.8675,.4975,0;;-7.7525,-6.9764,0;3.0314,6.5242,0;-7.4151,-7.9178,0;2.1639,6.0267,0;.8675,.4975,0;-7.1104,-6.2098,0;3.8989,6.0267,0;-6.4255,-8.0944,0;2.1639,5.0215,0;.8675,1.5027,0;-6.1208,-6.3863,0;3.8989,5.0215,0;-4.9152,-8.9783,0;1.5589,3.3794,0;4.5904,3.1448,0;2.7137,2.4534,0;-3.0916,-.5589,0;0,2.0104,0;-5.7733,-7.3295,0;3.0314,4.5138,0;1.1236,-1.3417,0;-8.876,-5.6347,0;4.155,7.8658,0;-9.1397,-8.2149,0;1.5686,7.6723,0;2.5912,.7997,0;-6.7674,-5.2705,0;5.6226,5.7245,0;-4.0521,-9.4835,0;-5.1363,-6.2108,0;-1.4629,-1.1481,0;1.2132,2.441,0;4.2446,4.0831,0;5.804,-.1492,0;4.3258,.1022,0;6.7657,1.0011,0;-5.4188,-3.1698,0;-2.9736,-4.0544,0;3.8046,1.5136,0;6.2466,2.4133,0;-5.9317,-4.5842,0;-3.4844,-5.4696,0;-4.0941,-2.0572,0;-2.4654,-2.6464,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-8.1863,-7.2252,0;2.7104,6.9075,0;-7.4166,-8.4178,0;1.6714,5.9403,0;1.0376,.0273,0;-7.5434,-5.9598,0;4.069,6.4969,0;-6.5984,-8.5635,0;1.6717,5.1093,0;1.3597,1.4149,0;-6.1208,-5.8863,0;4.3912,5.1093,0;-5.1677,-9.4099,0;-4.6626,-8.5468,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;.9521,-1.8113,0;-9.3685,-5.721,0;3.9835,8.3355,0;-9.3125,-8.6841,0;1.0763,7.7601,0;2.9122,.4164,0;-7.0884,-4.8871,0;5.9437,6.1078,0;-4.0551,-9.9835,0;

Duplicates ChEBI2748

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.sdf

Formula	C₃₄H₄₁NO₁₇
MW	735.69
InChIKey	HIRMPNNQGZEXOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-1.25
logP	-3.02592
PSA	287.54
MR	169.418
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.18356
PM7_Total_Energy_ev	-9933.10935
PM7_Electronic_Energy_ev	-100368.44058
PM7_Dipole_Debye	10.77493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	679.55
PM7_COSMO_Volue_cubic_ang	836.15
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.250771805933105
OPENEYE_Name	[(3~{R},4~{R},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(~{S})-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-tetrahydropyran-3-yl] (~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoate
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(CO3)OC(=O)C=Cc4ccc(cc4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2
InChI_3D	1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1
AuxInfo	1/0/N:2,3,4,7,8,5,6,14,9,10,15,1,32,17,33,11,12,13,34,27,18,28,16,22,23,19,20,21,24,25,26,29,30,31,35,48,36,43,44,40,41,42,45,46,47,37,51,49,50,52,38,39/E:(2,3)(4,5)(6,7)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s5d6;d7s8;s9d10;s11;w14;s15;;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s1s12;t1;d16;s17s29;s27s30;s28s31;s19;s20;s21;s22;s23;s24;s25;s26;s32;s13s30;s16s18;s29s33;s31s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:3.652,2.7991,0;5.6311,.32,0;4.6451,.4869,0;6.2731,1.0867,0;-5.0972,-3.5526,0;-3.4657,-4.1429,0;4.2976,1.4302,0;5.9256,2.03,0;-5.4392,-4.4979,0;-3.8077,-5.0881,0;-4.1122,-3.3799,0;4.9361,2.2065,0;-4.7961,-5.2704,0;-3.772,-2.4396,0;-2.7875,-2.264,0;-2.4473,-1.3237,0;-.8675,1.5027,0;-.8675,.4975,0;;-7.7525,-6.9764,0;3.0314,6.5242,0;-7.4151,-7.9178,0;2.1639,6.0267,0;.8675,.4975,0;-7.1104,-6.2098,0;3.8989,6.0267,0;-6.4255,-8.0944,0;2.1639,5.0215,0;.8675,1.5027,0;-6.1208,-6.3863,0;3.8989,5.0215,0;-4.9152,-8.9783,0;1.5589,3.3794,0;4.5904,3.1448,0;2.7137,2.4534,0;-3.0916,-.5589,0;0,2.0104,0;-5.7733,-7.3295,0;3.0314,4.5138,0;1.1236,-1.3417,0;-8.876,-5.6347,0;4.155,7.8658,0;-9.1397,-8.2149,0;1.5686,7.6723,0;2.5912,.7997,0;-6.7674,-5.2705,0;5.6226,5.7245,0;-4.0521,-9.4835,0;-5.1363,-6.2108,0;-1.4629,-1.1481,0;1.2132,2.441,0;4.2446,4.0831,0;5.804,-.1492,0;4.3258,.1022,0;6.7657,1.0011,0;-5.4188,-3.1698,0;-2.9736,-4.0544,0;3.8046,1.5136,0;6.2466,2.4133,0;-5.9317,-4.5842,0;-3.4844,-5.4696,0;-4.0941,-2.0572,0;-2.4654,-2.6464,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-8.1863,-7.2252,0;2.7104,6.9075,0;-7.4166,-8.4178,0;1.6714,5.9403,0;1.0376,.0273,0;-7.5434,-5.9598,0;4.069,6.4969,0;-6.5984,-8.5635,0;1.6717,5.1093,0;1.3597,1.4149,0;-6.1208,-5.8863,0;4.3912,5.1093,0;-5.1677,-9.4099,0;-4.6626,-8.5468,0;2.0281,3.2065,0;1.0898,3.5522,0;5.0595,3.3177,0;.9521,-1.8113,0;-9.3685,-5.721,0;3.9835,8.3355,0;-9.3125,-8.6841,0;1.0763,7.7601,0;2.9122,.4164,0;-7.0884,-4.8871,0;5.9437,6.1078,0;-4.0551,-9.9835,0;
Duplicates	ChEBI2748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2748.sdf