CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3212 (1117)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey KGGVWMAPBXIMEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 27

Unbranched_Chain 10

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.57

logP 8.146

PSA 102.29

MR 179.61

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.52957

PM7_Total_Energy_ev -7506.11996

PM7_Electronic_Energy_ev -81829.59742

PM7_Dipole_Debye 2.98996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 721.79

PM7_COSMO_Volue_cubic_ang 863.43

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 1.9500794828419525

OPENEYE_Name (3~{S},5~{R})-3-acetonyl-5-[(11~{R})-11-hydroxy-11-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one

SMILES C1(=O)C(CC(O1)CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)CC(=O)C

Canonical_SMILES CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C[C@H](C(=O)O1)CC(=O)C)O)O

InChI 1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1

AuxInfo 1/0/N:15,14,18,20,22,24,26,25,27,23,28,29,21,30,31,19,32,33,17,34,35,5,6,3,4,16,7,2,8,13,36,37,11,12,9,10,1,39,43,44,38,40,41,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s7;s3;s4s9;s5;s6;s7;s2;;s2s8;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s11s34;s12s35;d1;d2;s1s13;s9s11;s10s12;s36;s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s43;s44;/rC:-1.308,.9518,0;-.7164,-2.7352,0;10.5997,12.395,0;8.3875,13.5877,0;11.6012,12.395,0;7.386,13.5877,0;;-1.0015,0,0;10.2932,13.3468,0;8.694,12.6359,0;11.913,13.3468,0;7.0742,12.6359,0;.3118,.9518,0;.1968,-3.1427,0;17.7988,23.5163,0;-.8201,-1.7406,0;1.1884,2.4664,0;17.2979,22.6508,0;1.6893,3.3319,0;16.797,21.7853,0;2.1903,4.1974,0;16.296,20.9198,0;2.6912,5.0629,0;15.7951,20.0543,0;3.1921,5.9284,0;15.2942,19.1888,0;3.693,6.7939,0;14.7933,18.3233,0;4.1939,7.6594,0;14.2924,17.4579,0;4.6949,8.5249,0;13.7914,16.5924,0;5.1958,9.3904,0;13.2905,15.7269,0;5.6967,10.2558,0;12.7896,14.8614,0;6.1976,11.1213,0;-2.2592,1.2604,0;-1.526,-3.3223,0;-.5007,1.5426,0;11.1005,13.9376,0;7.8867,12.0451,0;13.6551,14.3605,0;5.3321,11.6223,0;10.6515,11.8977,0;10.1104,12.2919,0;8.3357,14.0851,0;8.8768,13.6908,0;12.0901,12.2902,0;11.5485,11.8978,0;6.8971,13.6925,0;7.4387,14.085,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;10.0426,13.7794,0;8.9447,12.2033,0;12.3694,13.1426,0;6.6178,12.8401,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;17.3661,23.7668,0;18.2316,23.2658,0;18.0493,23.949,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;.7557,2.7169,0;1.6212,2.216,0;17.7306,22.4003,0;16.8651,22.9013,0;1.2566,3.5824,0;2.1221,3.0814,0;17.2297,21.5349,0;16.3642,22.0358,0;1.7575,4.4479,0;2.623,3.9469,0;16.7288,20.6694,0;15.8633,21.1703,0;2.2584,5.3134,0;3.1239,4.8124,0;16.2279,19.8039,0;15.3624,20.3048,0;2.7594,6.1788,0;3.6248,5.6779,0;15.7269,18.9384,0;14.8615,19.4393,0;3.2603,7.0443,0;4.1258,6.5434,0;15.226,18.0729,0;14.3605,18.5738,0;3.7612,7.9098,0;4.6267,7.4089,0;14.7251,17.2074,0;13.8596,17.7083,0;4.2621,8.7753,0;5.1276,8.2744,0;14.2242,16.3419,0;13.3587,16.8428,0;4.763,9.6408,0;5.6285,9.1399,0;13.7233,15.4764,0;12.8578,15.9773,0;5.264,10.5063,0;6.1295,10.0054,0;12.3568,15.1118,0;6.6304,10.8709,0;13.6545,13.8605,0;5.3327,12.1223,0;

Duplicates ChEBI3212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	KGGVWMAPBXIMEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	27
Unbranched_Chain	10
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.57
logP	8.146
PSA	102.29
MR	179.61
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.52957
PM7_Total_Energy_ev	-7506.11996
PM7_Electronic_Energy_ev	-81829.59742
PM7_Dipole_Debye	2.98996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	721.79
PM7_COSMO_Volue_cubic_ang	863.43
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	1.9500794828419525
OPENEYE_Name	(3~{S},5~{R})-3-acetonyl-5-[(11~{R})-11-hydroxy-11-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{S})-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(CC(O1)CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)O)O)CC(=O)C
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C[C@H](C(=O)O1)CC(=O)C)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
AuxInfo	1/0/N:15,14,18,20,22,24,26,25,27,23,28,29,21,30,31,19,32,33,17,34,35,5,6,3,4,16,7,2,8,13,36,37,11,12,9,10,1,39,43,44,38,40,41,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s1s7;s3;s4s9;s5;s6;s7;s2;;s2s8;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s11s34;s12s35;d1;d2;s1s13;s9s11;s10s12;s36;s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s43;s44;/rC:-1.308,.9518,0;-.7164,-2.7352,0;10.5997,12.395,0;8.3875,13.5877,0;11.6012,12.395,0;7.386,13.5877,0;;-1.0015,0,0;10.2932,13.3468,0;8.694,12.6359,0;11.913,13.3468,0;7.0742,12.6359,0;.3118,.9518,0;.1968,-3.1427,0;17.7988,23.5163,0;-.8201,-1.7406,0;1.1884,2.4664,0;17.2979,22.6508,0;1.6893,3.3319,0;16.797,21.7853,0;2.1903,4.1974,0;16.296,20.9198,0;2.6912,5.0629,0;15.7951,20.0543,0;3.1921,5.9284,0;15.2942,19.1888,0;3.693,6.7939,0;14.7933,18.3233,0;4.1939,7.6594,0;14.2924,17.4579,0;4.6949,8.5249,0;13.7914,16.5924,0;5.1958,9.3904,0;13.2905,15.7269,0;5.6967,10.2558,0;12.7896,14.8614,0;6.1976,11.1213,0;-2.2592,1.2604,0;-1.526,-3.3223,0;-.5007,1.5426,0;11.1005,13.9376,0;7.8867,12.0451,0;13.6551,14.3605,0;5.3321,11.6223,0;10.6515,11.8977,0;10.1104,12.2919,0;8.3357,14.0851,0;8.8768,13.6908,0;12.0901,12.2902,0;11.5485,11.8978,0;6.8971,13.6925,0;7.4387,14.085,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;10.0426,13.7794,0;8.9447,12.2033,0;12.3694,13.1426,0;6.6178,12.8401,0;.7682,.7476,0;-.007,-3.5993,0;.4005,-2.6861,0;.6533,-3.3465,0;17.3661,23.7668,0;18.2316,23.2658,0;18.0493,23.949,0;-1.3174,-1.7924,0;-.3228,-1.6887,0;.7557,2.7169,0;1.6212,2.216,0;17.7306,22.4003,0;16.8651,22.9013,0;1.2566,3.5824,0;2.1221,3.0814,0;17.2297,21.5349,0;16.3642,22.0358,0;1.7575,4.4479,0;2.623,3.9469,0;16.7288,20.6694,0;15.8633,21.1703,0;2.2584,5.3134,0;3.1239,4.8124,0;16.2279,19.8039,0;15.3624,20.3048,0;2.7594,6.1788,0;3.6248,5.6779,0;15.7269,18.9384,0;14.8615,19.4393,0;3.2603,7.0443,0;4.1258,6.5434,0;15.226,18.0729,0;14.3605,18.5738,0;3.7612,7.9098,0;4.6267,7.4089,0;14.7251,17.2074,0;13.8596,17.7083,0;4.2621,8.7753,0;5.1276,8.2744,0;14.2242,16.3419,0;13.3587,16.8428,0;4.763,9.6408,0;5.6285,9.1399,0;13.7233,15.4764,0;12.8578,15.9773,0;5.264,10.5063,0;6.1295,10.0054,0;12.3568,15.1118,0;6.6304,10.8709,0;13.6545,13.8605,0;5.3327,12.1223,0;
Duplicates	ChEBI3212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3212.sdf