CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180873 (96655)

Formula C₃₉H₆₄O₇

MW 644.93

InChIKey UPQVMLHMFBLTRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 29

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.99

logP 9.7051

PSA 99.11

MR 189.323

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.04852

PM7_Total_Energy_ev -7723.98728

PM7_Electronic_Energy_ev -93797.68047

PM7_Dipole_Debye 4.57515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev 0.843

PM7_COSMO_Area_square_ang 651.06

PM7_COSMO_Volue_cubic_ang 926.1

PM7_Electron_Affinity_ev -0.843

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -3.7645

PM7_Electronigativity_ev 3.7645

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 1.53786871947911

OPENEYE_Name [(2~{S})-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-3-hydroxy-propyl] 9-(3,4-dimethyl-5-propyl-2-furyl)nonanoate

SMILES c1(c(c(oc1CCC)CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)C)C

Canonical_SMILES CCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO

InChI 1/C39H64O7/c1-7-21-34-29(3)31(5)36(45-34)23-17-13-9-11-15-19-25-38(41)43-28-33(27-40)44-39(42)26-20-16-12-10-14-18-24-37-32(6)30(4)35(46-37)22-8-2/h33,40H,7-28H2,1-6H3

InChI_3D 1S/C39H64O7/c1-7-21-34-29(3)31(5)36(45-34)23-17-13-9-11-15-19-25-38(41)43-28-33(27-40)44-39(42)26-20-16-12-10-14-18-24-37-32(6)30(4)35(46-37)22-8-2/h33,40H,7-28H2,1-6H3/t33-/m0/s1

AuxInfo 1/0/N:15,16,11,12,13,14,23,24,33,34,35,36,29,30,31,32,25,26,27,28,17,18,19,20,21,22,37,38,1,2,3,4,39,5,6,7,8,9,10,44,40,41,45,46,42,43/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s33;s32s34;;;s37s38;d9;d10;s5s7;s6s8;s37;s9s38;s10s39;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s36;s37;s37;s38;s38;s39;s44;/rC:;-.8552,-5.9161,0;1.0015,0,0;.1463,-5.9161,0;-.3065,.9518,0;-1.1617,-4.9643,0;1.3133,.9518,0;.4581,-4.9643,0;8.5891,1.2026,0;9.0215,-2.1952,0;-.5888,-.8082,0;-1.444,-6.7244,0;1.5883,-.8097,0;.7332,-6.7259,0;-3.1601,1.8777,0;-4.0152,-4.0385,0;-1.2577,1.2604,0;-2.1128,-4.6557,0;2.2648,1.2595,0;1.4096,-4.6567,0;8.2814,2.1541,0;8.0701,-2.5029,0;-2.2089,1.5691,0;-3.064,-4.3471,0;3.2163,1.5672,0;2.3611,-4.349,0;7.9737,3.1056,0;7.1186,-2.8106,0;4.1678,1.8749,0;3.3126,-4.0413,0;7.0222,2.7979,0;6.1671,-3.1182,0;5.1193,2.1825,0;4.2641,-3.7336,0;6.0707,2.4902,0;5.2156,-3.4259,0;10.49,-1.8611,0;9.8746,.0418,0;10.1823,-.9097,0;7.9189,.4604,0;9.7637,-2.8654,0;.5008,1.5426,0;-.3544,-4.3735,0;10.7977,-2.8126,0;9.5669,.9933,0;9.2308,-1.2173,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.0399,-7.0188,0;-1.8481,-6.43,0;-1.7384,-7.1285,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.138,-6.4325,0;.3283,-7.0193,0;1.0266,-7.1307,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-4.1695,-4.5141,0;-3.8609,-3.5629,0;-4.4908,-3.8842,0;-1.412,.7848,0;-1.1034,1.736,0;-2.2672,-5.1313,0;-1.9585,-4.1801,0;2.4186,.7837,0;2.1109,1.7352,0;1.2558,-4.1809,0;1.5635,-5.1324,0;7.8057,2.0003,0;8.7571,2.3079,0;8.2239,-2.9786,0;7.9162,-2.0271,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.9097,-3.8715,0;-3.2183,-4.8227,0;3.3701,1.0914,0;3.0624,2.0429,0;2.2073,-3.8732,0;2.515,-4.8247,0;8.4495,3.2594,0;7.8199,3.5813,0;7.2724,-3.2863,0;6.9647,-2.3348,0;4.0139,2.3506,0;4.3216,1.3991,0;3.1588,-3.5655,0;3.4665,-4.517,0;7.1761,2.3222,0;6.8684,3.2736,0;6.3209,-3.594,0;6.0132,-2.6425,0;4.9654,2.6583,0;5.2731,1.7068,0;4.1103,-3.2579,0;4.4179,-4.2094,0;6.2246,2.0145,0;5.9169,2.966,0;5.3694,-3.9017,0;5.0617,-2.9502,0;10.9657,-1.7073,0;10.0143,-2.015,0;9.3989,-.112,0;10.3504,.1957,0;10.6581,-.7558,0;11.2866,-2.9173,0;

Duplicates ChEBI180873

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.sdf

Formula	C₃₉H₆₄O₇
MW	644.93
InChIKey	UPQVMLHMFBLTRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	29
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.99
logP	9.7051
PSA	99.11
MR	189.323
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.04852
PM7_Total_Energy_ev	-7723.98728
PM7_Electronic_Energy_ev	-93797.68047
PM7_Dipole_Debye	4.57515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	0.843
PM7_COSMO_Area_square_ang	651.06
PM7_COSMO_Volue_cubic_ang	926.1
PM7_Electron_Affinity_ev	-0.843
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-3.7645
PM7_Electronigativity_ev	3.7645
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	1.53786871947911
OPENEYE_Name	[(2~{S})-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-3-hydroxy-propyl] 9-(3,4-dimethyl-5-propyl-2-furyl)nonanoate
SMILES	c1(c(c(oc1CCC)CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)C)C
Canonical_SMILES	CCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO
InChI	1/C39H64O7/c1-7-21-34-29(3)31(5)36(45-34)23-17-13-9-11-15-19-25-38(41)43-28-33(27-40)44-39(42)26-20-16-12-10-14-18-24-37-32(6)30(4)35(46-37)22-8-2/h33,40H,7-28H2,1-6H3
InChI_3D	1S/C39H64O7/c1-7-21-34-29(3)31(5)36(45-34)23-17-13-9-11-15-19-25-38(41)43-28-33(27-40)44-39(42)26-20-16-12-10-14-18-24-37-32(6)30(4)35(46-37)22-8-2/h33,40H,7-28H2,1-6H3/t33-/m0/s1
AuxInfo	1/0/N:15,16,11,12,13,14,23,24,33,34,35,36,29,30,31,32,25,26,27,28,17,18,19,20,21,22,37,38,1,2,3,4,39,5,6,7,8,9,10,44,40,41,45,46,42,43/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s33;s32s34;;;s37s38;d9;d10;s5s7;s6s8;s37;s9s38;s10s39;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s36;s37;s37;s38;s38;s39;s44;/rC:;-.8552,-5.9161,0;1.0015,0,0;.1463,-5.9161,0;-.3065,.9518,0;-1.1617,-4.9643,0;1.3133,.9518,0;.4581,-4.9643,0;8.5891,1.2026,0;9.0215,-2.1952,0;-.5888,-.8082,0;-1.444,-6.7244,0;1.5883,-.8097,0;.7332,-6.7259,0;-3.1601,1.8777,0;-4.0152,-4.0385,0;-1.2577,1.2604,0;-2.1128,-4.6557,0;2.2648,1.2595,0;1.4096,-4.6567,0;8.2814,2.1541,0;8.0701,-2.5029,0;-2.2089,1.5691,0;-3.064,-4.3471,0;3.2163,1.5672,0;2.3611,-4.349,0;7.9737,3.1056,0;7.1186,-2.8106,0;4.1678,1.8749,0;3.3126,-4.0413,0;7.0222,2.7979,0;6.1671,-3.1182,0;5.1193,2.1825,0;4.2641,-3.7336,0;6.0707,2.4902,0;5.2156,-3.4259,0;10.49,-1.8611,0;9.8746,.0418,0;10.1823,-.9097,0;7.9189,.4604,0;9.7637,-2.8654,0;.5008,1.5426,0;-.3544,-4.3735,0;10.7977,-2.8126,0;9.5669,.9933,0;9.2308,-1.2173,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.0399,-7.0188,0;-1.8481,-6.43,0;-1.7384,-7.1285,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.138,-6.4325,0;.3283,-7.0193,0;1.0266,-7.1307,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-4.1695,-4.5141,0;-3.8609,-3.5629,0;-4.4908,-3.8842,0;-1.412,.7848,0;-1.1034,1.736,0;-2.2672,-5.1313,0;-1.9585,-4.1801,0;2.4186,.7837,0;2.1109,1.7352,0;1.2558,-4.1809,0;1.5635,-5.1324,0;7.8057,2.0003,0;8.7571,2.3079,0;8.2239,-2.9786,0;7.9162,-2.0271,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.9097,-3.8715,0;-3.2183,-4.8227,0;3.3701,1.0914,0;3.0624,2.0429,0;2.2073,-3.8732,0;2.515,-4.8247,0;8.4495,3.2594,0;7.8199,3.5813,0;7.2724,-3.2863,0;6.9647,-2.3348,0;4.0139,2.3506,0;4.3216,1.3991,0;3.1588,-3.5655,0;3.4665,-4.517,0;7.1761,2.3222,0;6.8684,3.2736,0;6.3209,-3.594,0;6.0132,-2.6425,0;4.9654,2.6583,0;5.2731,1.7068,0;4.1103,-3.2579,0;4.4179,-4.2094,0;6.2246,2.0145,0;5.9169,2.966,0;5.3694,-3.9017,0;5.0617,-2.9502,0;10.9657,-1.7073,0;10.0143,-2.015,0;9.3989,-.112,0;10.3504,.1957,0;10.6581,-.7558,0;11.2866,-2.9173,0;
Duplicates	ChEBI180873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180873.sdf