CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194908 (2537563)

Formula C₂₄H₃₄O₆

MW 418.53

InChIKey GRDWSOJFZFSZQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.6666

PSA 78.13

MR 110.807

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.47914

PM7_Total_Energy_ev -5178.62676

PM7_Electronic_Energy_ev -51110.44318

PM7_Dipole_Debye 2.4451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 379.18

PM7_COSMO_Volue_cubic_ang 512.14

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -3.998

PM7_Electronigativity_ev 3.998

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 1.6782868542629148

OPENEYE_Name 2-[[(1~{S},2~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-14-(hydroxymethyl)-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-dien-17-yl]oxy]ethyl acetate

SMILES c1coc2c1C(C3CCC4C5(C3C2)CCCC4(COC5OCCOC(=O)C)CO)C

Canonical_SMILES OC[C@@]12CCC[C@]3([C@H]2CC[C@@H]2[C@@H]3Cc3c([C@@H]2C)cco3)[C@@H](OC1)OCCOC(=O)C

InChI 1/C24H34O6/c1-15-17-4-5-21-23(13-25)7-3-8-24(21,19(17)12-20-18(15)6-9-28-20)22(30-14-23)29-11-10-27-16(2)26/h6,9,15,17,19,21-22,25H,3-5,7-8,10-14H2,1-2H3

InChI_3D 1S/C24H34O6/c1-15-17-4-5-21-23(13-25)7-3-8-24(21,19(17)12-20-18(15)6-9-28-20)22(30-14-23)29-11-10-27-16(2)26/h6,9,15,17,19,21-22,25H,3-5,7-8,10-14H2,1-2H3/t15-,17+,19+,21+,22-,23+,24+/m1/s1

AuxInfo 1/0/N:21,20,7,8,9,1,11,10,2,23,24,6,22,12,13,5,15,3,14,4,16,17,19,18,28,25,29,26,30,27/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s10s14s16s17;s11s12s16;s5;s13;s19;;s23;d5;s2s4;s12s17;s22;s5s23;s17s24;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;11.2929,2.3547,0;2.2872,-1.159,0;2.6473,.5352,0;3.3164,1.2784,0;4.2946,1.0705,0;2.9563,-.4158,0;3.3164,1.2784,0;4.9637,1.8136,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;6.2509,.6546,0;3.9344,-.6237,0;4.2946,1.0705,0;12.1758,2.8242,0;.185,1.6705,0;6.0063,.7066,0;9.5619,2.4152,0;8.679,1.9457,0;11.258,1.3553,0;.5,-1.5388,0;5.9418,1.6057,0;5.7984,-.2715,0;10.4449,2.8846,0;7.796,1.4762,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;2.2058,.3005,0;2.3394,.9292,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;2.9388,-.9155,0;2.4612,-.4854,0;2.8924,1.5433,0;3.5037,1.742,0;4.5397,2.0786,0;5.151,2.2772,0;1.8564,1.2067,0;3.2909,-.0443,0;3.1364,.4313,0;4.1145,.2234,0;6.5587,.2606,0;12.4106,2.3827,0;11.9411,3.2657,0;12.6173,3.0589,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;6.4954,.6027,0;6.1103,1.1957,0;9.3272,2.8566,0;9.7966,1.9737,0;8.9137,1.5042,0;8.4442,2.3872,0;6.17,-.6061,0;

Duplicates CHEMBL5194908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.sdf

Formula	C₂₄H₃₄O₆
MW	418.53
InChIKey	GRDWSOJFZFSZQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.6666
PSA	78.13
MR	110.807
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.47914
PM7_Total_Energy_ev	-5178.62676
PM7_Electronic_Energy_ev	-51110.44318
PM7_Dipole_Debye	2.4451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	379.18
PM7_COSMO_Volue_cubic_ang	512.14
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-3.998
PM7_Electronigativity_ev	3.998
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	1.6782868542629148
OPENEYE_Name	2-[[(1~{S},2~{S},9~{R},10~{S},13~{S},14~{S},17~{S})-14-(hydroxymethyl)-9-methyl-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-dien-17-yl]oxy]ethyl acetate
SMILES	c1coc2c1C(C3CCC4C5(C3C2)CCCC4(COC5OCCOC(=O)C)CO)C
Canonical_SMILES	OC[C@@]12CCC[C@]3([C@H]2CC[C@@H]2[C@@H]3Cc3c([C@@H]2C)cco3)[C@@H](OC1)OCCOC(=O)C
InChI	1/C24H34O6/c1-15-17-4-5-21-23(13-25)7-3-8-24(21,19(17)12-20-18(15)6-9-28-20)22(30-14-23)29-11-10-27-16(2)26/h6,9,15,17,19,21-22,25H,3-5,7-8,10-14H2,1-2H3
InChI_3D	1S/C24H34O6/c1-15-17-4-5-21-23(13-25)7-3-8-24(21,19(17)12-20-18(15)6-9-28-20)22(30-14-23)29-11-10-27-16(2)26/h6,9,15,17,19,21-22,25H,3-5,7-8,10-14H2,1-2H3/t15-,17+,19+,21+,22-,23+,24+/m1/s1
AuxInfo	1/0/N:21,20,7,8,9,1,11,10,2,23,24,6,22,12,13,5,15,3,14,4,16,17,19,18,28,25,29,26,30,27/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s10s14s16s17;s11s12s16;s5;s13;s19;;s23;d5;s2s4;s12s17;s22;s5s23;s17s24;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;11.2929,2.3547,0;2.2872,-1.159,0;2.6473,.5352,0;3.3164,1.2784,0;4.2946,1.0705,0;2.9563,-.4158,0;3.3164,1.2784,0;4.9637,1.8136,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;6.2509,.6546,0;3.9344,-.6237,0;4.2946,1.0705,0;12.1758,2.8242,0;.185,1.6705,0;6.0063,.7066,0;9.5619,2.4152,0;8.679,1.9457,0;11.258,1.3553,0;.5,-1.5388,0;5.9418,1.6057,0;5.7984,-.2715,0;10.4449,2.8846,0;7.796,1.4762,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;2.2058,.3005,0;2.3394,.9292,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;2.9388,-.9155,0;2.4612,-.4854,0;2.8924,1.5433,0;3.5037,1.742,0;4.5397,2.0786,0;5.151,2.2772,0;1.8564,1.2067,0;3.2909,-.0443,0;3.1364,.4313,0;4.1145,.2234,0;6.5587,.2606,0;12.4106,2.3827,0;11.9411,3.2657,0;12.6173,3.0589,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;6.4954,.6027,0;6.1103,1.1957,0;9.3272,2.8566,0;9.7966,1.9737,0;8.9137,1.5042,0;8.4442,2.3872,0;6.17,-.6061,0;
Duplicates	CHEMBL5194908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194908.sdf