CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191818_p7 (105567)

Formula C₃₂H₃₇NO₈

MW 563.65

InChIKey WEHJOAAYUBXOCR-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 5

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 4.74

logP 1.8155

PSA 130.12

MR 155.135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.14055

PM7_Total_Energy_ev -6975.63296

PM7_Electronic_Energy_ev -75791.59174

PM7_Dipole_Debye 16.89732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 492.19

PM7_COSMO_Volue_cubic_ang 691.47

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.064

PM7_Global_Hardness_ev 3.532

PM7_Global_Softness_ev 0.28312570781426954

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.883

PM7_Electrophilicity_ev 3.246676245753114

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

SMILES c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCC[NH+](C)COC4C(C(C(C(O4)C(=O)[O-])O)O)O

Canonical_SMILES CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N@H+](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/h33H

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)/p+1/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:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s33;/rC:9.2998,4.9235,0;10.2064,9.263,0;8.3147,4.7508,0;9.6482,5.8608,0;9.5688,10.0335,0;9.8634,8.3237,0;7.6716,5.5234,0;9.0051,6.6334,0;8.5782,9.8628,0;8.8728,8.153,0;5.5655,6.7045,0;5.2709,8.4143,0;4.5749,6.5338,0;4.2803,8.2436,0;8.0136,6.4686,0;5.9085,7.6438,0;8.2252,8.9217,0;3.9273,7.3025,0;6.894,7.8136,0;7.2397,8.7519,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9601,10.2891,0;.9663,4.6634,0;6.5999,9.5205,0;2.2504,5.2561,0;2.5961,6.1944,0;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;2.9418,7.1327,0;1.2132,2.441,0;9.6196,4.5392,0;10.6991,9.3479,0;8.1426,4.2814,0;10.1411,5.945,0;9.7424,10.5024,0;10.1838,7.9398,0;7.1792,5.4371,0;9.1793,7.1021,0;8.2595,10.248,0;8.7013,7.6833,0;5.8859,6.3206,0;5.4445,8.8832,0;4.4034,6.0641,0;3.9616,8.6288,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5759,9.9692,0;6.3444,10.609,0;5.6403,10.6734,0;.7934,4.1943,0;1.1392,5.1326,0;.4971,4.8363,0;6.2156,9.2006,0;6.9842,9.8404,0;2.7195,5.0832,0;1.7812,5.4289,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.3738,4.1449,0;

Duplicates ChEBI191818_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.sdf

Formula	C₃₂H₃₇NO₈
MW	563.65
InChIKey	WEHJOAAYUBXOCR-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	5
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	4.74
logP	1.8155
PSA	130.12
MR	155.135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.14055
PM7_Total_Energy_ev	-6975.63296
PM7_Electronic_Energy_ev	-75791.59174
PM7_Dipole_Debye	16.89732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	492.19
PM7_COSMO_Volue_cubic_ang	691.47
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.064
PM7_Global_Hardness_ev	3.532
PM7_Global_Softness_ev	0.28312570781426954
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.883
PM7_Electrophilicity_ev	3.246676245753114
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(~{R})-2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methyl-ammonio]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCC[NH+](C)COC4C(C(C(C(O4)C(=O)[O-])O)O)O
Canonical_SMILES	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N@H+](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/h33H
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)/p+1/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:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s33;/rC:9.2998,4.9235,0;10.2064,9.263,0;8.3147,4.7508,0;9.6482,5.8608,0;9.5688,10.0335,0;9.8634,8.3237,0;7.6716,5.5234,0;9.0051,6.6334,0;8.5782,9.8628,0;8.8728,8.153,0;5.5655,6.7045,0;5.2709,8.4143,0;4.5749,6.5338,0;4.2803,8.2436,0;8.0136,6.4686,0;5.9085,7.6438,0;8.2252,8.9217,0;3.9273,7.3025,0;6.894,7.8136,0;7.2397,8.7519,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.9601,10.2891,0;.9663,4.6634,0;6.5999,9.5205,0;2.2504,5.2561,0;2.5961,6.1944,0;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;2.9418,7.1327,0;1.2132,2.441,0;9.6196,4.5392,0;10.6991,9.3479,0;8.1426,4.2814,0;10.1411,5.945,0;9.7424,10.5024,0;10.1838,7.9398,0;7.1792,5.4371,0;9.1793,7.1021,0;8.2595,10.248,0;8.7013,7.6833,0;5.8859,6.3206,0;5.4445,8.8832,0;4.4034,6.0641,0;3.9616,8.6288,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.5759,9.9692,0;6.3444,10.609,0;5.6403,10.6734,0;.7934,4.1943,0;1.1392,5.1326,0;.4971,4.8363,0;6.2156,9.2006,0;6.9842,9.8404,0;2.7195,5.0832,0;1.7812,5.4289,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.3738,4.1449,0;
Duplicates	ChEBI191818_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191818_p7.sdf