CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185904_s0 (100489)

Formula C₃₀H₄₄O₆

MW 500.67

InChIKey VTXVCHLLYAKBLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 87

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 5.2208

PSA 63.22

MR 134.631

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.8543

PM7_Total_Energy_ev -6047.64604

PM7_Electronic_Energy_ev -65901.37976

PM7_Dipole_Debye 3.45773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev 1.024

PM7_COSMO_Area_square_ang 470.28

PM7_COSMO_Volue_cubic_ang 616.78

PM7_Electron_Affinity_ev -1.024

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 1.7552602088383367

OPENEYE_Name [(1~{R},2~{R},3~{R},3'~{S},6~{S},8~{R},11~{S},12~{R},13~{S},15~{R},17~{R},18~{R},20~{S},21~{S})-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,5'-tetrahydrofuran]-8-yl] acetate

SMILES C(=O)(C)OC1CCC2(C(C1)CCC3C2C4CC56C3CC7C5C(C8(O7)CC(C(O8)(C)C)C)(OC6O4)C)C

Canonical_SMILES CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2[C@H]2O[C@H]3[C@]4(C2)[C@@H]1C[C@H]1[C@H]4[C@](O3)(C)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C

InChI 1/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3

InChI_3D 1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15-,17-,18+,19+,20+,21-,22-,23-,24-,25+,27-,28+,29+,30+/m0/s1

AuxInfo 1/0/N:26,25,29,30,27,28,2,3,4,5,7,6,8,9,15,1,10,18,11,12,16,17,13,14,19,24,21,22,20,23,31,36,32,33,34,35/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;;s2s7;s3;s6s11;s11;;s8;s6s14;s9s13;s4s7;;s9s12s14s19;s5s10s13;s14;s8s22;s15;s1;s15;s21;s22;s24;s24;d1;s17s19;s16s23;s19s22;s23s24;s1s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;-4.1454,.8248,0;-4.9115,1.4676,0;-1.3264,1.8508,0;-2.0924,2.4936,0;-6.4941,2.956,0;-2.4397,.524,0;-7.4682,6.2939,0;-4.34,4.2191,0;-3.2057,1.1668,0;-4.7378,2.4524,0;-5.5039,3.0952,0;-2.6594,4.6382,0;-6.2132,4.5494,0;-8.3511,6.7633,0;-6.9325,3.8548,0;-3.6206,4.9138,0;-1.5,.866,0;-5.0493,5.6734,0;-5.2229,4.6886,0;-3.0321,2.1516,0;-6.6515,5.4482,0;-7.6418,5.3091,0;-9.0704,6.0687,0;-.5,-.866,0;-7.3725,8.2142,0;-2.8584,3.1364,0;-7.4731,3.9031,0;-9.9185,5.5388,0;-10.1479,7.4477,0;1,0,0;-4.059,5.8126,0;-7.8155,4.3243,0;-5.9322,6.1429,0;-8.6321,5.1699,0;-.5,.866,0;-3.8954,.3918,0;-4.5285,.5034,0;-5.1615,1.0345,0;-5.3813,1.6386,0;-1.0764,2.2838,0;-.8565,1.6798,0;-2.3424,2.9266,0;-1.7094,2.815,0;-6.3732,2.4708,0;-6.964,2.785,0;-2.1897,.091,0;-2.8227,.2026,0;-7.2809,6.7575,0;-6.9875,6.156,0;-3.9569,3.8977,0;-4.6195,3.8046,0;-2.7359,1.3378,0;-4.268,2.6234,0;-5.8512,3.4548,0;-2.1787,4.5003,0;-5.9784,4.9909,0;-8.7341,7.0847,0;-7.2922,3.5075,0;-3.2992,5.2968,0;-1.4132,.3736,0;-4.9624,6.1658,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.787,8.4938,0;-6.958,7.9346,0;-7.0929,8.6287,0;-2.366,3.0496,0;-3.3508,3.2232,0;-2.7716,3.6288,0;-7.0316,3.6683,0;-7.9146,4.1378,0;-7.7079,3.4616,0;-9.6535,5.1147,0;-10.1835,5.9628,0;-10.3425,5.2738,0;-10.5419,7.1399,0;-9.7538,7.7555,0;-10.4557,7.8417,0;

Duplicates ChEBI185904_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.sdf

Formula	C₃₀H₄₄O₆
MW	500.67
InChIKey	VTXVCHLLYAKBLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	87
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	5.2208
PSA	63.22
MR	134.631
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.8543
PM7_Total_Energy_ev	-6047.64604
PM7_Electronic_Energy_ev	-65901.37976
PM7_Dipole_Debye	3.45773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	1.024
PM7_COSMO_Area_square_ang	470.28
PM7_COSMO_Volue_cubic_ang	616.78
PM7_Electron_Affinity_ev	-1.024
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	1.7552602088383367
OPENEYE_Name	[(1~{R},2~{R},3~{R},3'~{S},6~{S},8~{R},11~{S},12~{R},13~{S},15~{R},17~{R},18~{R},20~{S},21~{S})-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,5'-tetrahydrofuran]-8-yl] acetate
SMILES	C(=O)(C)OC1CCC2(C(C1)CCC3C2C4CC56C3CC7C5C(C8(O7)CC(C(O8)(C)C)C)(OC6O4)C)C
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2[C@H]2O[C@H]3[C@]4(C2)[C@@H]1C[C@H]1[C@H]4[C@](O3)(C)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C
InChI	1/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3
InChI_3D	1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15-,17-,18+,19+,20+,21-,22-,23-,24-,25+,27-,28+,29+,30+/m0/s1
AuxInfo	1/0/N:26,25,29,30,27,28,2,3,4,5,7,6,8,9,15,1,10,18,11,12,16,17,13,14,19,24,21,22,20,23,31,36,32,33,34,35/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;;s2s7;s3;s6s11;s11;;s8;s6s14;s9s13;s4s7;;s9s12s14s19;s5s10s13;s14;s8s22;s15;s1;s15;s21;s22;s24;s24;d1;s17s19;s16s23;s19s22;s23s24;s1s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;-4.1454,.8248,0;-4.9115,1.4676,0;-1.3264,1.8508,0;-2.0924,2.4936,0;-6.4941,2.956,0;-2.4397,.524,0;-7.4682,6.2939,0;-4.34,4.2191,0;-3.2057,1.1668,0;-4.7378,2.4524,0;-5.5039,3.0952,0;-2.6594,4.6382,0;-6.2132,4.5494,0;-8.3511,6.7633,0;-6.9325,3.8548,0;-3.6206,4.9138,0;-1.5,.866,0;-5.0493,5.6734,0;-5.2229,4.6886,0;-3.0321,2.1516,0;-6.6515,5.4482,0;-7.6418,5.3091,0;-9.0704,6.0687,0;-.5,-.866,0;-7.3725,8.2142,0;-2.8584,3.1364,0;-7.4731,3.9031,0;-9.9185,5.5388,0;-10.1479,7.4477,0;1,0,0;-4.059,5.8126,0;-7.8155,4.3243,0;-5.9322,6.1429,0;-8.6321,5.1699,0;-.5,.866,0;-3.8954,.3918,0;-4.5285,.5034,0;-5.1615,1.0345,0;-5.3813,1.6386,0;-1.0764,2.2838,0;-.8565,1.6798,0;-2.3424,2.9266,0;-1.7094,2.815,0;-6.3732,2.4708,0;-6.964,2.785,0;-2.1897,.091,0;-2.8227,.2026,0;-7.2809,6.7575,0;-6.9875,6.156,0;-3.9569,3.8977,0;-4.6195,3.8046,0;-2.7359,1.3378,0;-4.268,2.6234,0;-5.8512,3.4548,0;-2.1787,4.5003,0;-5.9784,4.9909,0;-8.7341,7.0847,0;-7.2922,3.5075,0;-3.2992,5.2968,0;-1.4132,.3736,0;-4.9624,6.1658,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.787,8.4938,0;-6.958,7.9346,0;-7.0929,8.6287,0;-2.366,3.0496,0;-3.3508,3.2232,0;-2.7716,3.6288,0;-7.0316,3.6683,0;-7.9146,4.1378,0;-7.7079,3.4616,0;-9.6535,5.1147,0;-10.1835,5.9628,0;-10.3425,5.2738,0;-10.5419,7.1399,0;-9.7538,7.7555,0;-10.4557,7.8417,0;
Duplicates	ChEBI185904_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185904_s0.sdf