CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185032 (2526787)

Formula C₂₄H₃₆O₉

MW 468.54

InChIKey QVSWRRPJGDCTOZ-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.9845

PSA 136.43

MR 120.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.21258

PM7_Total_Energy_ev -6092.63354

PM7_Electronic_Energy_ev -53199.32273

PM7_Dipole_Debye 2.41192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 502.51

PM7_COSMO_Volue_cubic_ang 574.99

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 2.921534258760108

OPENEYE_Name (2~{S},3~{S},5~{S})-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid

SMILES C1=C(C(=O)C2(O1)CC(C(O2)(C(=O)OCCCC)CC(=O)O)C(=O)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC1=CO[C@@]2(C1=O)C[C@@H]([C@@](O2)(CC(=O)O)C(=O)OCCCC)C(=O)O

InChI 1/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/f/h25,28H

InChI_3D 1S/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/t18-,23+,24+/m1/s1

AuxInfo 1/1/N:11,12,15,16,18,23,20,22,21,19,17,13,24,7,14,1,2,8,6,3,4,5,10,9,28,32,25,26,31,27,33,29,30/E:(25,26)(28,29)/F:11,12,15,16,18,23,20,22,21,19,17,13,24,7,14,1,2,8,6,3,4,5,10,9,32,28,25,31,26,27,33,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s4s7;s3s7;s5s8;;;s2;s6s10;s11;s12;s13;s15;s17;s18;s19;s20s21;s16;s23;d3;d4;d5;d6;s1s9;s9s10;s4;s6;s5s24;s1;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s32;/rC:;.0051,1.0001,0;.9578,1.3043,0;3.4332,2.7137,0;4.0772,.1095,0;3.6683,-2.687,0;2.1254,1.3043,0;3.0781,1.0001,0;1.5416,.4923,0;3.0832,0,0;3.9343,8.0401,0;7.3517,2.3477,0;-.8009,1.592,0;3.4555,-1.7099,0;3.3424,7.2341,0;7.4613,1.3537,0;-.209,2.398,0;2.7505,6.4281,0;.3829,3.204,0;2.1586,5.6221,0;.9748,4.01,0;1.5667,4.816,0;6.4673,1.2442,0;5.4733,1.1346,0;1.2716,2.2538,0;4.3827,3.0275,0;4.669,-.6965,0;2.9285,-3.3598,0;.9496,-.3137,0;2.1336,-.3137,0;2.6867,3.379,0;4.6209,-2.9913,0;4.4793,1.0251,0;-.406,-.2919,0;1.6911,1.5521,0;2.3265,1.7621,0;3.5756,.9504,0;3.5313,8.336,0;4.3373,7.7441,0;4.2302,8.4431,0;6.8547,2.2929,0;7.8487,2.4025,0;7.297,2.8447,0;-1.2039,1.8879,0;-1.0969,1.189,0;2.967,-1.8163,0;3.9441,-1.6035,0;3.7454,6.9381,0;2.9394,7.53,0;7.516,.8567,0;7.9583,1.4085,0;-.612,2.694,0;.194,2.1021,0;3.1535,6.1321,0;2.3475,6.724,0;-.0201,3.5,0;.7859,2.9081,0;2.5616,5.3261,0;1.7556,5.918,0;.5718,4.306,0;1.3778,3.7141,0;1.9697,4.5201,0;1.1637,5.112,0;6.522,.7472,0;6.4125,1.7412,0;5.5281,.6377,0;5.4185,1.6316,0;2.7881,3.8686,0;4.7273,-3.4799,0;

Duplicates CHEMBL5185032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.sdf

Formula	C₂₄H₃₆O₉
MW	468.54
InChIKey	QVSWRRPJGDCTOZ-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.9845
PSA	136.43
MR	120.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.21258
PM7_Total_Energy_ev	-6092.63354
PM7_Electronic_Energy_ev	-53199.32273
PM7_Dipole_Debye	2.41192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	502.51
PM7_COSMO_Volue_cubic_ang	574.99
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	2.921534258760108
OPENEYE_Name	(2~{S},3~{S},5~{S})-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
SMILES	C1=C(C(=O)C2(O1)CC(C(O2)(C(=O)OCCCC)CC(=O)O)C(=O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC1=CO[C@@]2(C1=O)C[C@@H]([C@@](O2)(CC(=O)O)C(=O)OCCCC)C(=O)O
InChI	1/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/f/h25,28H
InChI_3D	1S/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/t18-,23+,24+/m1/s1
AuxInfo	1/1/N:11,12,15,16,18,23,20,22,21,19,17,13,24,7,14,1,2,8,6,3,4,5,10,9,28,32,25,26,31,27,33,29,30/E:(25,26)(28,29)/F:11,12,15,16,18,23,20,22,21,19,17,13,24,7,14,1,2,8,6,3,4,5,10,9,32,28,25,31,26,27,33,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s4s7;s3s7;s5s8;;;s2;s6s10;s11;s12;s13;s15;s17;s18;s19;s20s21;s16;s23;d3;d4;d5;d6;s1s9;s9s10;s4;s6;s5s24;s1;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s32;/rC:;.0051,1.0001,0;.9578,1.3043,0;3.4332,2.7137,0;4.0772,.1095,0;3.6683,-2.687,0;2.1254,1.3043,0;3.0781,1.0001,0;1.5416,.4923,0;3.0832,0,0;3.9343,8.0401,0;7.3517,2.3477,0;-.8009,1.592,0;3.4555,-1.7099,0;3.3424,7.2341,0;7.4613,1.3537,0;-.209,2.398,0;2.7505,6.4281,0;.3829,3.204,0;2.1586,5.6221,0;.9748,4.01,0;1.5667,4.816,0;6.4673,1.2442,0;5.4733,1.1346,0;1.2716,2.2538,0;4.3827,3.0275,0;4.669,-.6965,0;2.9285,-3.3598,0;.9496,-.3137,0;2.1336,-.3137,0;2.6867,3.379,0;4.6209,-2.9913,0;4.4793,1.0251,0;-.406,-.2919,0;1.6911,1.5521,0;2.3265,1.7621,0;3.5756,.9504,0;3.5313,8.336,0;4.3373,7.7441,0;4.2302,8.4431,0;6.8547,2.2929,0;7.8487,2.4025,0;7.297,2.8447,0;-1.2039,1.8879,0;-1.0969,1.189,0;2.967,-1.8163,0;3.9441,-1.6035,0;3.7454,6.9381,0;2.9394,7.53,0;7.516,.8567,0;7.9583,1.4085,0;-.612,2.694,0;.194,2.1021,0;3.1535,6.1321,0;2.3475,6.724,0;-.0201,3.5,0;.7859,2.9081,0;2.5616,5.3261,0;1.7556,5.918,0;.5718,4.306,0;1.3778,3.7141,0;1.9697,4.5201,0;1.1637,5.112,0;6.522,.7472,0;6.4125,1.7412,0;5.5281,.6377,0;5.4185,1.6316,0;2.7881,3.8686,0;4.7273,-3.4799,0;
Duplicates	CHEMBL5185032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185032.sdf