CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185400_s0 (100033)

Formula C₃₁H₄₀O₁₂

MW 604.65

InChIKey NKHYHRMLCJNKHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.97

logP 2.4081

PSA 168.03

MR 147.533

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.62329

PM7_Total_Energy_ev -7889.88874

PM7_Electronic_Energy_ev -89216.67952

PM7_Dipole_Debye 4.56699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 507.72

PM7_COSMO_Volue_cubic_ang 713.21

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.2902609420591915

OPENEYE_Name methyl (2~{R})-2-[(1~{R},3~{R},5~{R},7~{S},8~{R},9~{S},11~{R},12~{S},13~{S},16~{R})-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]-2-hydroxy-acetate

SMILES c1cocc1C2C3(C(CC4C(=C)C3(C(C(=O)O2)O)OC5C4(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C)OC(=O)C)C

Canonical_SMILES COC(=O)[C@@H]([C@@H]1[C@]2(C)[C@@H](C[C@H](C1(C)C)OC(=O)C)O[C@@]13C(=C)[C@H]2C[C@H]([C@@]3(C)[C@@H](OC(=O)[C@@H]1O)c1ccoc1)OC(=O)C)O

InChI 1/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

InChI_3D 1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3/t18-,19-,20-,21-,22-,23+,24+,25+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:7,25,24,28,29,27,26,30,1,2,11,12,3,5,9,8,4,14,19,17,18,31,16,15,13,10,6,23,22,21,20,34,33,40,39,35,32,43,36,42,41,37,38/E:(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5;;;;;;s4;s5s11;s6;;s12;s11;s12;s5s15;s13s18s20;s14s16s17;s16s19;s8;s9;s21;s22;s23;s23;;s10s16;d6;d8;d9;d10;s2s3;s6s13;s17s20;s15;s31;s8s18;s9s19;s10s30;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s39;s40;/rC:-6.3236,3.092,0;-6.8479,3.9435,0;-5.2747,4.3291,0;-5.3509,3.3304,0;-2.5443,.907,0;-3.0422,3.5642,0;-1.5443,.9091,0;-6.2886,.6182,0;2.2892,.7562,0;-1.0977,-3.5808,0;-4.067,.0264,0;-.5013,.8937,0;-4.5882,2.6837,0;-3.0415,.0317,0;-2.5373,2.6725,0;-1.5422,-.867,0;-1.5211,.8993,0;-4.583,.9198,0;;-3.0521,1.7922,0;-4.0775,1.7978,0;-2.0416,.019,0;-.5203,-.8804,0;-7.0543,-.025,0;3.0627,1.39,0;-3.5749,2.6623,0;-2.934,-1.4864,0;1.1174,-1.4972,0;-.7059,-1.863,0;-1.7099,-5.2011,0;-1.2593,-2.594,0;-2.5362,4.4267,0;-6.4627,1.6029,0;2.4514,-.2305,0;-.1622,-3.9343,0;-6.2045,4.7095,0;-4.0678,3.5698,0;-2.0367,1.7882,0;-1.7665,3.3096,0;-2.2462,-2.7556,0;-5.3487,.2766,0;1.3536,1.1092,0;-1.8715,-4.2142,0;-6.5134,2.6294,0;-7.3466,3.9801,0;-4.8492,4.5918,0;-1.2952,1.3427,0;-1.2934,.4766,0;-3.9785,-.4657,0;-4.5365,-.1455,0;-.5843,1.3868,0;-.0298,1.06,0;-4.9722,2.3634,0;-3.2941,.4632,0;-2.1564,2.3486,0;-2.0139,-1.0327,0;-1.2745,.4643,0;-4.9663,1.2409,0;.3795,-.3256,0;-7.3759,.3578,0;-6.7327,-.4079,0;-7.4372,-.3466,0;3.3796,1.0033,0;3.4495,1.7069,0;2.7458,1.7768,0;-3.1426,2.411,0;-4.0071,2.9136,0;-3.3235,3.0945,0;-3.3641,-1.2314,0;-2.5039,-1.7413,0;-3.189,-1.9165,0;.9412,-1.9651,0;1.2936,-1.0293,0;1.5853,-1.6735,0;-.2146,-1.9558,0;-1.1972,-1.7702,0;-.7987,-2.3543,0;-2.2033,-5.2819,0;-1.2165,-5.1203,0;-1.6291,-5.6945,0;-.7659,-2.5132,0;-1.2979,3.1351,0;-2.4229,-3.2234,0;

Duplicates ChEBI185400_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.sdf

Formula	C₃₁H₄₀O₁₂
MW	604.65
InChIKey	NKHYHRMLCJNKHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.97
logP	2.4081
PSA	168.03
MR	147.533
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.62329
PM7_Total_Energy_ev	-7889.88874
PM7_Electronic_Energy_ev	-89216.67952
PM7_Dipole_Debye	4.56699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	507.72
PM7_COSMO_Volue_cubic_ang	713.21
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.2902609420591915
OPENEYE_Name	methyl (2~{R})-2-[(1~{R},3~{R},5~{R},7~{S},8~{R},9~{S},11~{R},12~{S},13~{S},16~{R})-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]-2-hydroxy-acetate
SMILES	c1cocc1C2C3(C(CC4C(=C)C3(C(C(=O)O2)O)OC5C4(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C)OC(=O)C)C
Canonical_SMILES	COC(=O)[C@@H]([C@@H]1[C@]2(C)[C@@H](C[C@H](C1(C)C)OC(=O)C)O[C@@]13C(=C)[C@H]2C[C@H]([C@@]3(C)[C@@H](OC(=O)[C@@H]1O)c1ccoc1)OC(=O)C)O
InChI	1/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3
InChI_3D	1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3/t18-,19-,20-,21-,22-,23+,24+,25+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:7,25,24,28,29,27,26,30,1,2,11,12,3,5,9,8,4,14,19,17,18,31,16,15,13,10,6,23,22,21,20,34,33,40,39,35,32,43,36,42,41,37,38/E:(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5;;;;;;s4;s5s11;s6;;s12;s11;s12;s5s15;s13s18s20;s14s16s17;s16s19;s8;s9;s21;s22;s23;s23;;s10s16;d6;d8;d9;d10;s2s3;s6s13;s17s20;s15;s31;s8s18;s9s19;s10s30;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s39;s40;/rC:-6.3236,3.092,0;-6.8479,3.9435,0;-5.2747,4.3291,0;-5.3509,3.3304,0;-2.5443,.907,0;-3.0422,3.5642,0;-1.5443,.9091,0;-6.2886,.6182,0;2.2892,.7562,0;-1.0977,-3.5808,0;-4.067,.0264,0;-.5013,.8937,0;-4.5882,2.6837,0;-3.0415,.0317,0;-2.5373,2.6725,0;-1.5422,-.867,0;-1.5211,.8993,0;-4.583,.9198,0;;-3.0521,1.7922,0;-4.0775,1.7978,0;-2.0416,.019,0;-.5203,-.8804,0;-7.0543,-.025,0;3.0627,1.39,0;-3.5749,2.6623,0;-2.934,-1.4864,0;1.1174,-1.4972,0;-.7059,-1.863,0;-1.7099,-5.2011,0;-1.2593,-2.594,0;-2.5362,4.4267,0;-6.4627,1.6029,0;2.4514,-.2305,0;-.1622,-3.9343,0;-6.2045,4.7095,0;-4.0678,3.5698,0;-2.0367,1.7882,0;-1.7665,3.3096,0;-2.2462,-2.7556,0;-5.3487,.2766,0;1.3536,1.1092,0;-1.8715,-4.2142,0;-6.5134,2.6294,0;-7.3466,3.9801,0;-4.8492,4.5918,0;-1.2952,1.3427,0;-1.2934,.4766,0;-3.9785,-.4657,0;-4.5365,-.1455,0;-.5843,1.3868,0;-.0298,1.06,0;-4.9722,2.3634,0;-3.2941,.4632,0;-2.1564,2.3486,0;-2.0139,-1.0327,0;-1.2745,.4643,0;-4.9663,1.2409,0;.3795,-.3256,0;-7.3759,.3578,0;-6.7327,-.4079,0;-7.4372,-.3466,0;3.3796,1.0033,0;3.4495,1.7069,0;2.7458,1.7768,0;-3.1426,2.411,0;-4.0071,2.9136,0;-3.3235,3.0945,0;-3.3641,-1.2314,0;-2.5039,-1.7413,0;-3.189,-1.9165,0;.9412,-1.9651,0;1.2936,-1.0293,0;1.5853,-1.6735,0;-.2146,-1.9558,0;-1.1972,-1.7702,0;-.7987,-2.3543,0;-2.2033,-5.2819,0;-1.2165,-5.1203,0;-1.6291,-5.6945,0;-.7659,-2.5132,0;-1.2979,3.1351,0;-2.4229,-3.2234,0;
Duplicates	ChEBI185400_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185400_s0.sdf