CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32663 (10372)

Formula C₃₂H₃₈NO₇

MW 548.65

InChIKey UKFQQYJAYUAYES-LKLQXURLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 3.4031

PSA 116.45

MR 152.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.06709

PM7_Total_Energy_ev -6688.87359

PM7_Electronic_Energy_ev -72297.50769

PM7_Dipole_Debye 15.6845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.071

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 484.99

PM7_COSMO_Volue_cubic_ang 694.15

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 11.071

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -7.6385

PM7_Electronigativity_ev 7.6385

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 8.499152549162417

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]-[2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCC[N+](C4C(C(C(C(O4)C(=O)O)O)O)O)(C)C

Canonical_SMILES CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+]([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C)/c1ccccc1

InChI 1/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/fC32H38NO7/h37H/q+1

InChI_3D 1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1

AuxInfo 1/1/N:27,28,29,30,2,1,5,6,3,4,9,10,7,8,11,12,13,14,31,32,17,15,16,18,20,19,24,23,25,22,26,21,33,38,37,39,34,36,40,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/F:27,28,29,30,2,1,5,6,3,4,9,10,7,8,11,12,13,14,31,32,17,15,16,18,20,19,24,23,25,22,26,21,33,38,37,39,36,34,40,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:33+1,38-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;s22;s23;s24;s25;;;;s20s27;;s31;s26s28s29s31;d21;s22s26;s21;s23;s24;s25;s18s32;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;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;/rC:9.6067,3.8779,0;5.6207,10.02,0;8.6217,3.7052,0;9.9552,4.8152,0;6.6057,10.1927,0;5.2722,9.0827,0;7.9786,4.4778,0;9.3121,5.5878,0;7.2488,9.4201,0;5.9153,8.3101,0;5.1333,5.5315,0;4.8388,7.2413,0;4.1427,5.3609,0;3.8482,7.0707,0;8.3205,5.423,0;5.4763,6.4709,0;6.9069,8.4749,0;3.4951,6.1296,0;7.2009,6.768,0;7.5466,7.7063,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.5176,8.0459,0;.5342,3.4905,0;2.4108,2.7991,0;8.5321,7.8761,0;1.8182,4.0831,0;2.1639,5.0215,0;1.4725,3.1448,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5096,5.9598,0;9.9266,3.4936,0;5.3008,10.4043,0;8.4495,3.2358,0;10.448,4.8994,0;6.7779,10.6621,0;4.7794,8.9985,0;7.4861,4.3915,0;9.4863,6.0565,0;7.7413,9.5064,0;5.7411,7.8415,0;5.4538,5.1477,0;5.0123,7.7103,0;3.9713,4.8912,0;3.5294,7.4559,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.4327,8.5386,0;9.6025,7.5531,0;10.0104,8.1308,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;2.5837,3.2683,0;2.238,2.3299,0;2.88,2.6262,0;8.4472,8.3689,0;8.617,7.3834,0;2.2874,3.9103,0;1.349,4.256,0;1.6948,5.1943,0;2.6331,4.8486,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI32663

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.sdf

Formula	C₃₂H₃₈NO₇
MW	548.65
InChIKey	UKFQQYJAYUAYES-LKLQXURLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	3.4031
PSA	116.45
MR	152.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.06709
PM7_Total_Energy_ev	-6688.87359
PM7_Electronic_Energy_ev	-72297.50769
PM7_Dipole_Debye	15.6845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.071
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	484.99
PM7_COSMO_Volue_cubic_ang	694.15
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	11.071
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-7.6385
PM7_Electronigativity_ev	7.6385
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	8.499152549162417
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]-[2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccccc2)CC)c3ccc(cc3)OCC[N+](C4C(C(C(C(O4)C(=O)O)O)O)O)(C)C
Canonical_SMILES	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCC[N+]([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C)/c1ccccc1
InChI	1/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/fC32H38NO7/h37H/q+1
InChI_3D	1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1
AuxInfo	1/1/N:27,28,29,30,2,1,5,6,3,4,9,10,7,8,11,12,13,14,31,32,17,15,16,18,20,19,24,23,25,22,26,21,33,38,37,39,34,36,40,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/F:27,28,29,30,2,1,5,6,3,4,9,10,7,8,11,12,13,14,31,32,17,15,16,18,20,19,24,23,25,22,26,21,33,38,37,39,36,34,40,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:33+1,38-1/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;s22;s23;s24;s25;;;;s20s27;;s31;s26s28s29s31;d21;s22s26;s21;s23;s24;s25;s18s32;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;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;/rC:9.6067,3.8779,0;5.6207,10.02,0;8.6217,3.7052,0;9.9552,4.8152,0;6.6057,10.1927,0;5.2722,9.0827,0;7.9786,4.4778,0;9.3121,5.5878,0;7.2488,9.4201,0;5.9153,8.3101,0;5.1333,5.5315,0;4.8388,7.2413,0;4.1427,5.3609,0;3.8482,7.0707,0;8.3205,5.423,0;5.4763,6.4709,0;6.9069,8.4749,0;3.4951,6.1296,0;7.2009,6.768,0;7.5466,7.7063,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.5176,8.0459,0;.5342,3.4905,0;2.4108,2.7991,0;8.5321,7.8761,0;1.8182,4.0831,0;2.1639,5.0215,0;1.4725,3.1448,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.5096,5.9598,0;9.9266,3.4936,0;5.3008,10.4043,0;8.4495,3.2358,0;10.448,4.8994,0;6.7779,10.6621,0;4.7794,8.9985,0;7.4861,4.3915,0;9.4863,6.0565,0;7.7413,9.5064,0;5.7411,7.8415,0;5.4538,5.1477,0;5.0123,7.7103,0;3.9713,4.8912,0;3.5294,7.4559,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.4327,8.5386,0;9.6025,7.5531,0;10.0104,8.1308,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;2.5837,3.2683,0;2.238,2.3299,0;2.88,2.6262,0;8.4472,8.3689,0;8.617,7.3834,0;2.2874,3.9103,0;1.349,4.256,0;1.6948,5.1943,0;2.6331,4.8486,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI32663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32663.sdf