CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188022_s0 (102382)

Formula C₃₁H₅₀O₃

MW 470.73

InChIKey IBNJDPMGYWBTDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.2782

PSA 60.69

MR 141.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.66952

PM7_Total_Energy_ev -5368.51463

PM7_Electronic_Energy_ev -62061.28899

PM7_Dipole_Debye 2.36727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev 0.697

PM7_COSMO_Area_square_ang 442.76

PM7_COSMO_Volue_cubic_ang 622.72

PM7_Electron_Affinity_ev -0.697

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -3.905

PM7_Electronigativity_ev 3.905

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 1.6567823772272925

OPENEYE_Name (1~{S},6~{R},8~{R},11~{S},12~{R},13~{R},15~{R},16~{R},20~{S},21~{S})-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylene-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-ene-8,13-diol

SMILES C1=C2CC3(CCC4C(C3CC(C2C5(CCC(C(C5C1=C)(C)C)O)C)O)(CCCC4(C)CO)C)C

Canonical_SMILES OC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2C[C@@H](O)[C@@H]2C(=CC(=C)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C

InChI 1/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3

InChI_3D 1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22-,23-,24-,25+,26+,28+,29-,30+,31-/m1/s1

AuxInfo 1/0/N:4,29,30,25,28,27,26,6,7,8,12,9,10,11,1,13,5,31,3,2,19,16,17,18,14,15,24,20,23,22,21,34,33,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;s6;s7;s8;s6;;s2;s3;s7;s13;s8;s13s14;s5s10s17;s11s14s15;s9s16s17;s12s16;s15s18;s20;s21;s22;s23;s24;s24;s23;s18;s19;s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s31;s31;s32;s33;s34;/rC:;-.5,-.866,0;1,0,0;1.875,1.5155,0;-1.4888,-.717,0;-3.7249,-4.5182,0;-3.9491,-1.5266,0;2.5,-2.5981,0;-2.8987,-3.9549,0;-3.1229,-.9633,0;1.5,-2.5981,0;-4.6259,-4.0843,0;-1.3209,-2.9577,0;0,-1.732,0;1.5,-.866,0;-3.8744,-2.5238,0;-2.1472,-2.3944,0;3,-1.732,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;1,-1.732,0;-2.9734,-2.9577,0;-4.7006,-3.0871,0;2.5,-.866,0;-1.291,-1.7625,0;2,-1.732,0;-3.0481,-1.9605,0;-6.3965,-3.5189,0;2.3264,.1188,0;4.1445,-.2675,0;-5.4204,-1.492,0;4.3406,-2.8569,0;-.2346,-4.408,0;-5.8316,-.5805,0;-.25,.433,0;1.625,1.9486,0;2.375,1.5155,0;-1.902,-.4353,0;-1.3062,-.2515,0;-3.3758,-4.8761,0;-4.0168,-4.9242,0;-4.4336,-1.65,0;-4.1547,-1.0708,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-2.4141,-3.8315,0;-2.693,-4.4106,0;-3.472,-.6053,0;-2.831,-.5573,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-4.7613,-4.5656,0;-5.1234,-4.0345,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;.25,-1.299,0;1,-.866,0;-3.837,-3.0224,0;-2.1472,-2.8944,0;3.383,-1.4107,0;.1291,-2.7374,0;-1.1083,-1.2971,0;-.8256,-1.9452,0;-1.4737,-2.2279,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-3.5467,-1.9978,0;-2.5495,-1.9231,0;-3.0855,-1.4619,0;-6.2731,-4.0035,0;-6.5199,-3.0344,0;-6.881,-3.6423,0;1.8339,.032,0;2.8188,.2056,0;2.2395,.6112,0;3.9735,.2024,0;4.3155,-.7373,0;4.6143,-.0965,0;-5.8761,-1.6976,0;-4.9646,-1.2863,0;4.8104,-2.6859,0;.2159,-4.625,0;-6.3292,-.5307,0;

Duplicates ChEBI188022_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.sdf

Formula	C₃₁H₅₀O₃
MW	470.73
InChIKey	IBNJDPMGYWBTDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.2782
PSA	60.69
MR	141.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.66952
PM7_Total_Energy_ev	-5368.51463
PM7_Electronic_Energy_ev	-62061.28899
PM7_Dipole_Debye	2.36727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	0.697
PM7_COSMO_Area_square_ang	442.76
PM7_COSMO_Volue_cubic_ang	622.72
PM7_Electron_Affinity_ev	-0.697
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-3.905
PM7_Electronigativity_ev	3.905
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	1.6567823772272925
OPENEYE_Name	(1~{S},6~{R},8~{R},11~{S},12~{R},13~{R},15~{R},16~{R},20~{S},21~{S})-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylene-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-ene-8,13-diol
SMILES	C1=C2CC3(CCC4C(C3CC(C2C5(CCC(C(C5C1=C)(C)C)O)C)O)(CCCC4(C)CO)C)C
Canonical_SMILES	OC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2C[C@@H](O)[C@@H]2C(=CC(=C)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
InChI	1/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3
InChI_3D	1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22-,23-,24-,25+,26+,28+,29-,30+,31-/m1/s1
AuxInfo	1/0/N:4,29,30,25,28,27,26,6,7,8,12,9,10,11,1,13,5,31,3,2,19,16,17,18,14,15,24,20,23,22,21,34,33,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;s6;s7;s8;s6;;s2;s3;s7;s13;s8;s13s14;s5s10s17;s11s14s15;s9s16s17;s12s16;s15s18;s20;s21;s22;s23;s24;s24;s23;s18;s19;s31;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s31;s31;s32;s33;s34;/rC:;-.5,-.866,0;1,0,0;1.875,1.5155,0;-1.4888,-.717,0;-3.7249,-4.5182,0;-3.9491,-1.5266,0;2.5,-2.5981,0;-2.8987,-3.9549,0;-3.1229,-.9633,0;1.5,-2.5981,0;-4.6259,-4.0843,0;-1.3209,-2.9577,0;0,-1.732,0;1.5,-.866,0;-3.8744,-2.5238,0;-2.1472,-2.3944,0;3,-1.732,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;1,-1.732,0;-2.9734,-2.9577,0;-4.7006,-3.0871,0;2.5,-.866,0;-1.291,-1.7625,0;2,-1.732,0;-3.0481,-1.9605,0;-6.3965,-3.5189,0;2.3264,.1188,0;4.1445,-.2675,0;-5.4204,-1.492,0;4.3406,-2.8569,0;-.2346,-4.408,0;-5.8316,-.5805,0;-.25,.433,0;1.625,1.9486,0;2.375,1.5155,0;-1.902,-.4353,0;-1.3062,-.2515,0;-3.3758,-4.8761,0;-4.0168,-4.9242,0;-4.4336,-1.65,0;-4.1547,-1.0708,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-2.4141,-3.8315,0;-2.693,-4.4106,0;-3.472,-.6053,0;-2.831,-.5573,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-4.7613,-4.5656,0;-5.1234,-4.0345,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;.25,-1.299,0;1,-.866,0;-3.837,-3.0224,0;-2.1472,-2.8944,0;3.383,-1.4107,0;.1291,-2.7374,0;-1.1083,-1.2971,0;-.8256,-1.9452,0;-1.4737,-2.2279,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-3.5467,-1.9978,0;-2.5495,-1.9231,0;-3.0855,-1.4619,0;-6.2731,-4.0035,0;-6.5199,-3.0344,0;-6.881,-3.6423,0;1.8339,.032,0;2.8188,.2056,0;2.2395,.6112,0;3.9735,.2024,0;4.3155,-.7373,0;4.6143,-.0965,0;-5.8761,-1.6976,0;-4.9646,-1.2863,0;4.8104,-2.6859,0;.2159,-4.625,0;-6.3292,-.5307,0;
Duplicates	ChEBI188022_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188022_s0.sdf