CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190377 (104438)

Formula C₂₁H₃₀O₄

MW 346.47

InChIKey LGIPMFCHTFFLFR-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 4

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 1.99

logP 3.2733

PSA 77.76

MR 98.5404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.26384

PM7_Total_Energy_ev -4165.95955

PM7_Electronic_Energy_ev -32576.59996

PM7_Dipole_Debye 1.29186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 398.55

PM7_COSMO_Volue_cubic_ang 449.04

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 1.8354858444832267

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

SMILES C(#CC1(CCCCC1)O)C2C3CC(=CCCCC(=O)O)CC3CC2O

Canonical_SMILES OC(=O)CCC/C=C/1C[C@@H]2[C@H](C1)[C@H]([C@@H](C2)O)C#CC1(O)CCCCC1

InChI 1/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16-,17+,18-,19+/m0/s1

AuxInfo 1/1/N:8,19,21,9,10,4,20,1,11,12,2,6,7,13,3,15,14,16,17,5,18,24,22,23,25/E:(4,5)(9,10)(23,24)/F:8,19,21,9,10,4,20,1,11,12,2,6,7,13,3,15,14,16,17,5,18,24,23,22,25/E:(4,5)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;s3;s3;;s8;s8;s9;s10;;s1;s6s13;s7s14s15;s13s14;s2s11s12;s4;s5;s19s20;d5;s5;s17;s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:1.7859,2.395,0;1.3796,3.3088,0;;-.9999,.0101,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;1.2274,6.839,0;1.9224,6.1199,0;.2558,6.6022,0;1.643,5.1544,0;-.0237,5.6366,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;.6685,4.9078,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;-.7866,3.9356,0;-1.2456,.4456,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;1.0256,7.2964,0;1.6423,7.118,0;2.2165,6.5243,0;2.3715,5.9001,0;-.2413,6.6562,0;.2231,7.1012,0;2.1402,5.1019,0;1.6786,4.6556,0;-.3201,5.234,0;-.4721,5.8578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.5461,.9845,0;3.4539,-.357,0;-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;-2.7978,-4.7352,0;4.8651,.9869,0;-.7539,3.4367,0;

Duplicates ChEBI190377

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.sdf

Formula	C₂₁H₃₀O₄
MW	346.47
InChIKey	LGIPMFCHTFFLFR-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	4
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	1.99
logP	3.2733
PSA	77.76
MR	98.5404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.26384
PM7_Total_Energy_ev	-4165.95955
PM7_Electronic_Energy_ev	-32576.59996
PM7_Dipole_Debye	1.29186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	398.55
PM7_COSMO_Volue_cubic_ang	449.04
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	1.8354858444832267
OPENEYE_Name	(5~{E})-5-[(3~{a}~{S},4~{S},5~{R},6~{a}~{S})-5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethynyl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-pentalen-2-ylidene]pentanoic acid
SMILES	C(#CC1(CCCCC1)O)C2C3CC(=CCCCC(=O)O)CC3CC2O
Canonical_SMILES	OC(=O)CCC/C=C/1C[C@@H]2[C@H](C1)[C@H]([C@@H](C2)O)C#CC1(O)CCCCC1
InChI	1/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H30O4/c22-19-14-16-12-15(6-2-3-7-20(23)24)13-18(16)17(19)8-11-21(25)9-4-1-5-10-21/h6,16-19,22,25H,1-5,7,9-10,12-14H2,(H,23,24)/b15-6+/t16-,17+,18-,19+/m0/s1
AuxInfo	1/1/N:8,19,21,9,10,4,20,1,11,12,2,6,7,13,3,15,14,16,17,5,18,24,22,23,25/E:(4,5)(9,10)(23,24)/F:8,19,21,9,10,4,20,1,11,12,2,6,7,13,3,15,14,16,17,5,18,24,23,22,25/E:(4,5)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;w3;;s3;s3;;s8;s8;s9;s10;;s1;s6s13;s7s14s15;s13s14;s2s11s12;s4;s5;s19s20;d5;s5;s17;s18;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:1.7859,2.395,0;1.3796,3.3088,0;;-.9999,.0101,0;-3.0347,-3.4337,0;.5797,-.8148,0;.5961,.8031,0;1.2274,6.839,0;1.9224,6.1199,0;.2558,6.6022,0;1.643,5.1544,0;-.0237,5.6366,0;2.4888,-.8311,0;2.4969,.796,0;1.5339,-.5155,0;1.544,.4845,0;3.084,-.0206,0;.6685,4.9078,0;-1.5086,-.8509,0;-2.526,-2.5728,0;-2.0173,-1.7118,0;-4.0347,-3.4236,0;-2.5435,-4.3047,0;4.3904,1.1438,0;-.7866,3.9356,0;-1.2456,.4456,0;.7784,-1.2736,0;.1442,-1.0604,0;.1657,1.0575,0;.8041,1.2578,0;1.0256,7.2964,0;1.6423,7.118,0;2.2165,6.5243,0;2.3715,5.9001,0;-.2413,6.6562,0;.2231,7.1012,0;2.1402,5.1019,0;1.6786,4.6556,0;-.3201,5.234,0;-.4721,5.8578,0;2.9205,-1.0833,0;2.2831,-1.2868,0;2.9306,1.0448,0;1.1324,-.2175,0;1.5461,.9845,0;3.4539,-.357,0;-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;-2.7978,-4.7352,0;4.8651,.9869,0;-.7539,3.4367,0;
Duplicates	ChEBI190377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190377.sdf