CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01088_s0 (1272)

Formula C₂₂H₃₂O₄

MW 360.49

InChIKey HIFJCPQKFCZDDL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.5413

PSA 77.76

MR 104.949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.84922

PM7_Total_Energy_ev -4315.24597

PM7_Electronic_Energy_ev -35061.66981

PM7_Dipole_Debye 3.23889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 420.26

PM7_COSMO_Volue_cubic_ang 488.78

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 1.8973756097560976

OPENEYE_Name (5~{E})-5-[(3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S},4~{R})-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]pentanoic acid

SMILES C(#CCC(C)C(C=CC1C2CC(=CCCCC(=O)O)CC2CC1O)O)C

Canonical_SMILES CC#CC[C@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)C

InChI 1/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1

AuxInfo 1/1/N:15,16,1,2,18,20,17,4,19,5,6,8,9,10,22,3,12,11,13,21,14,7,26,25,23,24/E:(25,26)/F:15,16,1,2,18,20,17,4,19,5,6,8,9,10,22,3,12,11,13,21,14,7,26,25,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;s3;s3;;s5;s8s10;s9s11s12;s10s11;s1;;s2;s4;s7;s18s19;s6;s16s17s21;d7;s7;s14;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;/rC:.6472,7.0872,0;1.0535,6.1734,0;;-.9999,.0101,0;2.0906,1.7097,0;2.6788,2.5185,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;.2409,8.0009,0;.9524,3.9396,0;1.4598,5.2597,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;2.2724,3.4322,0;1.8661,4.3459,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;3.1862,3.8385,0;-1.2456,.4456,0;1.5934,1.7622,0;3.176,2.466,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;3.4539,-.357,0;-.216,7.7977,0;.6978,8.204,0;.0378,8.4578,0;1.1556,3.4828,0;.7493,4.3965,0;.4955,3.7365,0;1.9167,5.4628,0;1.003,5.0565,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;1.8156,3.2291,0;2.323,4.5491,0;-2.7978,-4.7352,0;4.8651,.9869,0;3.5906,3.5444,0;

Duplicates DB01088_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.sdf

Formula	C₂₂H₃₂O₄
MW	360.49
InChIKey	HIFJCPQKFCZDDL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.5413
PSA	77.76
MR	104.949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.84922
PM7_Total_Energy_ev	-4315.24597
PM7_Electronic_Energy_ev	-35061.66981
PM7_Dipole_Debye	3.23889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	420.26
PM7_COSMO_Volue_cubic_ang	488.78
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	1.8973756097560976
OPENEYE_Name	(5~{E})-5-[(3~{a}~{S},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E},3~{S},4~{R})-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]pentanoic acid
SMILES	C(#CCC(C)C(C=CC1C2CC(=CCCCC(=O)O)CC2CC1O)O)C
Canonical_SMILES	CC#CC[C@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)C
InChI	1/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
AuxInfo	1/1/N:15,16,1,2,18,20,17,4,19,5,6,8,9,10,22,3,12,11,13,21,14,7,26,25,23,24/E:(25,26)/F:15,16,1,2,18,20,17,4,19,5,6,8,9,10,22,3,12,11,13,21,14,7,26,25,24,23/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;w5;;s3;s3;;s5;s8s10;s9s11s12;s10s11;s1;;s2;s4;s7;s18s19;s6;s16s17s21;d7;s7;s14;s21;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;/rC:.6472,7.0872,0;1.0535,6.1734,0;;-.9999,.0101,0;2.0906,1.7097,0;2.6788,2.5185,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;.2409,8.0009,0;.9524,3.9396,0;1.4598,5.2597,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;2.2724,3.4322,0;1.8661,4.3459,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;3.1862,3.8385,0;-1.2456,.4456,0;1.5934,1.7622,0;3.176,2.466,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.9473,.1889,0;3.4539,-.357,0;-.216,7.7977,0;.6978,8.204,0;.0378,8.4578,0;1.1556,3.4828,0;.7493,4.3965,0;.4955,3.7365,0;1.9167,5.4628,0;1.003,5.0565,0;-1.0782,-1.1052,0;-1.9391,-.5965,0;-2.9565,-2.3184,0;-2.0956,-2.8271,0;-1.5869,-1.9662,0;-2.4478,-1.4575,0;1.8156,3.2291,0;2.323,4.5491,0;-2.7978,-4.7352,0;4.8651,.9869,0;3.5906,3.5444,0;
Duplicates	DB01088_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01088_s0.sdf