CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191818_p0 (105566)

Formula C₃₂H₃₇NO₈

MW 563.65

InChIKey WEHJOAAYUBXOCR-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 3.2326

PSA 128.92

MR 153.877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.73792

PM7_Total_Energy_ev -6977.02208

PM7_Electronic_Energy_ev -73731.10011

PM7_Dipole_Debye 4.78016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 513.84

PM7_COSMO_Volue_cubic_ang 702.43

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.1122607219041205

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methyl-amino]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCCN(C)COC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/c1ccccc1

InChI 1/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/f/h37H

InChI_3D 1S/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1

AuxInfo 1/1/N:27,28,29,2,1,5,6,3,4,9,10,7,8,11,12,13,14,30,31,32,17,15,16,18,20,19,24,23,25,22,21,26,33,38,37,39,34,36,40,41,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38)/F:27,28,29,2,1,5,6,3,4,9,10,7,8,11,12,13,14,30,31,32,17,15,16,18,20,19,24,23,25,22,21,26,33,38,37,39,36,34,40,41,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;s22;s23;s24;s25;;;s20s27;;s30;;s28s30s32;d21;s22s26;s21;s23;s24;s25;s18s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;/rC:3.8418,11.4803,0;9.6388,5.8698,0;3.4933,10.5429,0;4.8268,11.6529,0;9.9873,6.8072,0;8.6538,5.6972,0;4.1364,9.7704,0;5.4699,10.8804,0;9.3442,7.5797,0;8.0107,6.4697,0;4.9158,7.4849,0;6.5438,6.8851,0;4.5683,6.5417,0;6.1963,5.9419,0;5.1279,9.9352,0;5.9018,7.6518,0;8.3526,7.4149,0;5.2068,5.7654,0;6.2475,8.5902,0;7.233,8.7599,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9245,10.6366,0;1.2649,5.0863,0;7.5787,9.6983,0;2.8901,4.4875,0;3.8756,4.6573,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8611,4.827,0;1.2132,2.441,0;3.5219,11.8646,0;9.9587,5.4855,0;3.0004,10.4587,0;4.9989,12.1223,0;10.4801,6.8913,0;8.4816,5.2278,0;3.9622,9.3017,0;5.9624,10.9667,0;9.5184,8.0484,0;7.5182,6.3834,0;4.5965,7.8696,0;7.0365,6.9707,0;4.0753,6.4582,0;6.5174,5.5585,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.3936,10.4638,0;7.4553,10.8095,0;8.0973,11.1058,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;8.0479,9.5254,0;7.1096,9.8711,0;2.975,3.9948,0;2.8052,4.9802,0;3.9605,4.1645,0;3.7907,5.15,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191818_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.sdf

Formula	C₃₂H₃₇NO₈
MW	563.65
InChIKey	WEHJOAAYUBXOCR-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	3.2326
PSA	128.92
MR	153.877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.73792
PM7_Total_Energy_ev	-6977.02208
PM7_Electronic_Energy_ev	-73731.10011
PM7_Dipole_Debye	4.78016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	513.84
PM7_COSMO_Volue_cubic_ang	702.43
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.1122607219041205
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methyl-amino]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCCN(C)COC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(CO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/c1ccccc1
InChI	1/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/f/h37H
InChI_3D	1S/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/m0/s1
AuxInfo	1/1/N:27,28,29,2,1,5,6,3,4,9,10,7,8,11,12,13,14,30,31,32,17,15,16,18,20,19,24,23,25,22,21,26,33,38,37,39,34,36,40,41,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(37,38)/F:27,28,29,2,1,5,6,3,4,9,10,7,8,11,12,13,14,30,31,32,17,15,16,18,20,19,24,23,25,22,21,26,33,38,37,39,36,34,40,41,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;s22;s23;s24;s25;;;s20s27;;s30;;s28s30s32;d21;s22s26;s21;s23;s24;s25;s18s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;/rC:3.8418,11.4803,0;9.6388,5.8698,0;3.4933,10.5429,0;4.8268,11.6529,0;9.9873,6.8072,0;8.6538,5.6972,0;4.1364,9.7704,0;5.4699,10.8804,0;9.3442,7.5797,0;8.0107,6.4697,0;4.9158,7.4849,0;6.5438,6.8851,0;4.5683,6.5417,0;6.1963,5.9419,0;5.1279,9.9352,0;5.9018,7.6518,0;8.3526,7.4149,0;5.2068,5.7654,0;6.2475,8.5902,0;7.233,8.7599,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9245,10.6366,0;1.2649,5.0863,0;7.5787,9.6983,0;2.8901,4.4875,0;3.8756,4.6573,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;4.8611,4.827,0;1.2132,2.441,0;3.5219,11.8646,0;9.9587,5.4855,0;3.0004,10.4587,0;4.9989,12.1223,0;10.4801,6.8913,0;8.4816,5.2278,0;3.9622,9.3017,0;5.9624,10.9667,0;9.5184,8.0484,0;7.5182,6.3834,0;4.5965,7.8696,0;7.0365,6.9707,0;4.0753,6.4582,0;6.5174,5.5585,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.3936,10.4638,0;7.4553,10.8095,0;8.0973,11.1058,0;1.6492,5.4062,0;.8806,4.7664,0;.945,5.4706,0;8.0479,9.5254,0;7.1096,9.8711,0;2.975,3.9948,0;2.8052,4.9802,0;3.9605,4.1645,0;3.7907,5.15,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191818_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p0.sdf