CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184865 (99556)

Formula C₃₈H₄₆O₇

MW 614.78

InChIKey RPASRKKBGSSVMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 24

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.27

logP 5.8854

PSA 97.89

MR 177.206

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.55357

PM7_Total_Energy_ev -7347.3925

PM7_Electronic_Energy_ev -78366.21039

PM7_Dipole_Debye 1.10072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 628.11

PM7_COSMO_Volue_cubic_ang 848.27

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 2.0793699409319624

OPENEYE_Name [2-hydroxy-1-[7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate

SMILES C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OC(CO)OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC

Canonical_SMILES OC[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC

InChI 1/C38H46O7/c1-3-5-7-9-11-13-19-25-32-34(42-32)27-21-15-17-23-29-36(40)44-38(31-39)45-37(41)30-24-18-16-22-28-35-33(43-35)26-20-14-12-10-8-6-4-2/h5-12,32-35,38-39H,3-4,13-14,19-20,23-26,29-31H2,1-2H3

InChI_3D 1S/C38H46O7/c1-3-5-7-9-11-13-19-25-32-34(42-32)27-21-15-17-23-29-36(40)44-38(31-39)45-37(41)30-24-18-16-22-28-35-33(43-35)26-20-14-12-10-8-6-4-2/h5-12,32-35,38-39H,3-4,13-14,19-20,23-26,29-31H2,1-2H3/b7-5-,8-6-,11-9-,12-10-/t32-,33-,34-,35-/m1/s1

AuxInfo 1/0/N:23,24,27,28,13,14,9,10,11,12,15,16,29,30,3,4,7,8,35,36,1,2,25,26,33,34,5,6,31,32,37,21,22,19,20,17,18,38,43,39,40,41,42,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(34,35)(36,37)(40,41)(42,43)(44,45)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;t1;t2;t3;t4;;;s9;s10;w9;w10;w11;w12;;;s5;s6;s19;s20;;;s7;s8;s13s23;s14s24;s15;s16;s17s25;s18s26;s21;s22;s29s33;s30s34;;s37;d17;d18;s19s21;s20s22;s37;s17s38;s18s38;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;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;s43;/rC:-1.8799,.6827,0;-10.7266,-2.0986,0;-2.8198,1.024,0;-10.3853,-1.1587,0;-.9399,.3413,0;-11.0679,-3.0385,0;-3.7598,1.3654,0;-10.0439,-.2187,0;2.936,-6.0054,0;-7.6622,-9.2422,0;2.7627,-5.0205,0;-8.3063,-8.4774,0;2.1697,-6.6479,0;-8.0025,-10.1826,0;1.8231,-4.6781,0;-7.966,-7.5371,0;-6.5796,2.3894,0;-9.0199,2.6011,0;;-11.4093,-3.9785,0;1,0,0;-10.5427,-4.4775,0;2.5163,-8.6176,0;-6.7141,-11.7123,0;-4.6997,1.7067,0;-9.7026,.7212,0;2.343,-7.6327,0;-7.3583,-10.9474,0;1.6498,-3.6933,0;-8.6102,-6.7722,0;-5.6396,2.048,0;-9.3612,1.6612,0;1.3033,-1.7235,0;-9.8985,-5.2424,0;1.4766,-2.7084,0;-9.2544,-6.0073,0;-7.3525,4.6553,0;-7.6939,3.7154,0;-7.3452,1.746,0;-9.6632,3.3667,0;.5,.8682,0;-11.4093,-4.9804,0;-7.0112,5.5953,0;-6.7539,3.3741,0;-8.0352,2.7755,0;3.4058,-6.1765,0;-7.1699,-9.1545,0;3.1458,-4.6992,0;-8.7986,-8.5651,0;1.6999,-6.4767,0;-8.4947,-10.2703,0;1.44,-4.9994,0;-7.4738,-7.4493,0;-.0866,-.4924,0;-11.9017,-3.8918,0;1.47,.1707,0;-10.2219,-4.0941,0;2.0239,-8.7043,0;3.0087,-8.531,0;2.603,-9.1101,0;-7.0966,-12.0344,0;-6.3317,-11.3902,0;-6.3921,-12.0948,0;-4.529,2.1767,0;-4.8704,1.2367,0;-9.2326,.5506,0;-10.1726,.8919,0;1.8506,-7.7194,0;2.8355,-7.5461,0;-7.7408,-11.2695,0;-6.9759,-10.6254,0;1.1574,-3.7799,0;2.1423,-3.6066,0;-8.2278,-6.4501,0;-8.9926,-7.0943,0;-5.8103,1.5781,0;-5.469,2.518,0;-9.8312,1.8318,0;-8.8913,1.4905,0;1.7957,-1.6369,0;.8108,-1.8102,0;-10.281,-5.5645,0;-9.5161,-4.9203,0;.9841,-2.795,0;1.969,-2.6217,0;-8.8719,-5.6852,0;-9.6368,-6.3294,0;-6.8826,4.4847,0;-7.8225,4.826,0;-8.1639,3.8861,0;-6.5189,5.6825,0;

Duplicates ChEBI184865

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.sdf

Formula	C₃₈H₄₆O₇
MW	614.78
InChIKey	RPASRKKBGSSVMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	24
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.27
logP	5.8854
PSA	97.89
MR	177.206
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.55357
PM7_Total_Energy_ev	-7347.3925
PM7_Electronic_Energy_ev	-78366.21039
PM7_Dipole_Debye	1.10072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	628.11
PM7_COSMO_Volue_cubic_ang	848.27
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	2.0793699409319624
OPENEYE_Name	[2-hydroxy-1-[7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
SMILES	C(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OC(CO)OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC
Canonical_SMILES	OC[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC
InChI	1/C38H46O7/c1-3-5-7-9-11-13-19-25-32-34(42-32)27-21-15-17-23-29-36(40)44-38(31-39)45-37(41)30-24-18-16-22-28-35-33(43-35)26-20-14-12-10-8-6-4-2/h5-12,32-35,38-39H,3-4,13-14,19-20,23-26,29-31H2,1-2H3
InChI_3D	1S/C38H46O7/c1-3-5-7-9-11-13-19-25-32-34(42-32)27-21-15-17-23-29-36(40)44-38(31-39)45-37(41)30-24-18-16-22-28-35-33(43-35)26-20-14-12-10-8-6-4-2/h5-12,32-35,38-39H,3-4,13-14,19-20,23-26,29-31H2,1-2H3/b7-5-,8-6-,11-9-,12-10-/t32-,33-,34-,35-/m1/s1
AuxInfo	1/0/N:23,24,27,28,13,14,9,10,11,12,15,16,29,30,3,4,7,8,35,36,1,2,25,26,33,34,5,6,31,32,37,21,22,19,20,17,18,38,43,39,40,41,42,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)(34,35)(36,37)(40,41)(42,43)(44,45)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;t1;t2;t3;t4;;;s9;s10;w9;w10;w11;w12;;;s5;s6;s19;s20;;;s7;s8;s13s23;s14s24;s15;s16;s17s25;s18s26;s21;s22;s29s33;s30s34;;s37;d17;d18;s19s21;s20s22;s37;s17s38;s18s38;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;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;s43;/rC:-1.8799,.6827,0;-10.7266,-2.0986,0;-2.8198,1.024,0;-10.3853,-1.1587,0;-.9399,.3413,0;-11.0679,-3.0385,0;-3.7598,1.3654,0;-10.0439,-.2187,0;2.936,-6.0054,0;-7.6622,-9.2422,0;2.7627,-5.0205,0;-8.3063,-8.4774,0;2.1697,-6.6479,0;-8.0025,-10.1826,0;1.8231,-4.6781,0;-7.966,-7.5371,0;-6.5796,2.3894,0;-9.0199,2.6011,0;;-11.4093,-3.9785,0;1,0,0;-10.5427,-4.4775,0;2.5163,-8.6176,0;-6.7141,-11.7123,0;-4.6997,1.7067,0;-9.7026,.7212,0;2.343,-7.6327,0;-7.3583,-10.9474,0;1.6498,-3.6933,0;-8.6102,-6.7722,0;-5.6396,2.048,0;-9.3612,1.6612,0;1.3033,-1.7235,0;-9.8985,-5.2424,0;1.4766,-2.7084,0;-9.2544,-6.0073,0;-7.3525,4.6553,0;-7.6939,3.7154,0;-7.3452,1.746,0;-9.6632,3.3667,0;.5,.8682,0;-11.4093,-4.9804,0;-7.0112,5.5953,0;-6.7539,3.3741,0;-8.0352,2.7755,0;3.4058,-6.1765,0;-7.1699,-9.1545,0;3.1458,-4.6992,0;-8.7986,-8.5651,0;1.6999,-6.4767,0;-8.4947,-10.2703,0;1.44,-4.9994,0;-7.4738,-7.4493,0;-.0866,-.4924,0;-11.9017,-3.8918,0;1.47,.1707,0;-10.2219,-4.0941,0;2.0239,-8.7043,0;3.0087,-8.531,0;2.603,-9.1101,0;-7.0966,-12.0344,0;-6.3317,-11.3902,0;-6.3921,-12.0948,0;-4.529,2.1767,0;-4.8704,1.2367,0;-9.2326,.5506,0;-10.1726,.8919,0;1.8506,-7.7194,0;2.8355,-7.5461,0;-7.7408,-11.2695,0;-6.9759,-10.6254,0;1.1574,-3.7799,0;2.1423,-3.6066,0;-8.2278,-6.4501,0;-8.9926,-7.0943,0;-5.8103,1.5781,0;-5.469,2.518,0;-9.8312,1.8318,0;-8.8913,1.4905,0;1.7957,-1.6369,0;.8108,-1.8102,0;-10.281,-5.5645,0;-9.5161,-4.9203,0;.9841,-2.795,0;1.969,-2.6217,0;-8.8719,-5.6852,0;-9.6368,-6.3294,0;-6.8826,4.4847,0;-7.8225,4.826,0;-8.1639,3.8861,0;-6.5189,5.6825,0;
Duplicates	ChEBI184865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184865.sdf