CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6783 (3050)

Formula C₂₉H₄₈O₃

MW 444.7

InChIKey BSALBDFYJLSIOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 6.0101

PSA 57.53

MR 132.171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.27145

PM7_Total_Energy_ev -5097.40457

PM7_Electronic_Energy_ev -57039.62626

PM7_Dipole_Debye 1.93891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 427.28

PM7_COSMO_Volue_cubic_ang 589.73

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 10.586

PM7_Global_Hardness_ev 5.293

PM7_Global_Softness_ev 0.1889287738522577

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.32325

PM7_Electrophilicity_ev 1.8790477989797847

OPENEYE_Name 1-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-hydroxy-3~{a}-(hydroxymethyl)-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone

SMILES C(=O)(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO)C

Canonical_SMILES OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=O)C

InChI 1/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3

InChI_3D 1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1

AuxInfo 1/0/N:23,27,28,25,24,26,3,4,2,5,6,9,8,7,11,10,29,1,12,13,15,14,17,16,22,20,19,21,18,32,30,31/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2;s5;s6;;s10;s1s2;s3;s4;s5;s12s13;s6;s7s10s16;s11s13;s9s14s15;s8s14s19;s15s17;s1;s19;s20;s21;s22;s22;s18;d1;s17;s29;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;s32;/rC:;.4135,-1.2728,0;-2.6691,-.7431,0;-3.6691,-.7431,0;-5.1691,-3.3412,0;-6.6691,-.7431,0;.309,-2.2673,0;-4.1691,-3.3412,0;-5.6691,-.7431,0;-1.1691,-3.3412,0;-2.1691,-3.3412,0;-.5,-.866,0;-2.1691,-1.6092,0;-4.1691,-1.6092,0;-5.6691,-2.4752,0;-1.1691,-1.6092,0;-7.1691,-1.6092,0;-.6691,-2.4752,0;-2.6691,-2.4752,0;-5.1691,-1.6092,0;-3.6691,-2.4752,0;-6.6691,-2.4752,0;-.5,.866,0;-3.1691,-1.6092,0;-4.6691,-2.4752,0;-2.7941,-3.9907,0;-8.3136,-3.0737,0;-6.3652,-4.1986,0;.3595,-3.891,0;1,0,0;-8.5097,-.4843,0;.9473,-4.7,0;.9026,-1.3767,0;.5681,-.7972,0;-2.1993,-.5721,0;-2.756,-.2507,0;-3.5823,-.2507,0;-4.139,-.5721,0;-5.639,-3.5122,0;-5.0823,-3.8336,0;-6.5823,-.2507,0;-7.139,-.5721,0;.3613,-2.7645,0;.809,-2.2673,0;-4.256,-3.8336,0;-3.6993,-3.5122,0;-5.1993,-.5721,0;-5.756,-.2507,0;-1.256,-3.8336,0;-.6993,-3.5122,0;-2.639,-3.5122,0;-2.0823,-3.8336,0;-.9045,-.5721,0;-2.4191,-2.0422,0;-4.4191,-1.1762,0;-5.9191,-2.0422,0;-1.4191,-2.0422,0;-7.5522,-1.9306,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.7361,-1.3592,0;-3.4191,-1.1762,0;-3.6021,-1.8592,0;-5.1021,-2.7252,0;-4.2361,-2.2252,0;-4.4191,-2.9082,0;-2.3611,-3.7407,0;-3.2271,-4.2407,0;-2.5441,-4.4238,0;-8.1426,-3.5436,0;-8.4846,-2.6039,0;-8.7834,-3.2447,0;-6.8576,-4.2854,0;-5.8728,-4.1118,0;-6.2784,-4.691,0;-.045,-4.1849,0;.764,-3.5971,0;-8.9796,-.6553,0;.7439,-5.1568,0;

Duplicates ChEBI6783

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.sdf

Formula	C₂₉H₄₈O₃
MW	444.7
InChIKey	BSALBDFYJLSIOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	6.0101
PSA	57.53
MR	132.171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.27145
PM7_Total_Energy_ev	-5097.40457
PM7_Electronic_Energy_ev	-57039.62626
PM7_Dipole_Debye	1.93891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	427.28
PM7_COSMO_Volue_cubic_ang	589.73
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	10.586
PM7_Global_Hardness_ev	5.293
PM7_Global_Softness_ev	0.1889287738522577
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.32325
PM7_Electrophilicity_ev	1.8790477989797847
OPENEYE_Name	1-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-hydroxy-3~{a}-(hydroxymethyl)-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
SMILES	C(=O)(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO)C
Canonical_SMILES	OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=O)C
InChI	1/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3
InChI_3D	1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1
AuxInfo	1/0/N:23,27,28,25,24,26,3,4,2,5,6,9,8,7,11,10,29,1,12,13,15,14,17,16,22,20,19,21,18,32,30,31/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2;s5;s6;;s10;s1s2;s3;s4;s5;s12s13;s6;s7s10s16;s11s13;s9s14s15;s8s14s19;s15s17;s1;s19;s20;s21;s22;s22;s18;d1;s17;s29;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;s32;/rC:;.4135,-1.2728,0;-2.6691,-.7431,0;-3.6691,-.7431,0;-5.1691,-3.3412,0;-6.6691,-.7431,0;.309,-2.2673,0;-4.1691,-3.3412,0;-5.6691,-.7431,0;-1.1691,-3.3412,0;-2.1691,-3.3412,0;-.5,-.866,0;-2.1691,-1.6092,0;-4.1691,-1.6092,0;-5.6691,-2.4752,0;-1.1691,-1.6092,0;-7.1691,-1.6092,0;-.6691,-2.4752,0;-2.6691,-2.4752,0;-5.1691,-1.6092,0;-3.6691,-2.4752,0;-6.6691,-2.4752,0;-.5,.866,0;-3.1691,-1.6092,0;-4.6691,-2.4752,0;-2.7941,-3.9907,0;-8.3136,-3.0737,0;-6.3652,-4.1986,0;.3595,-3.891,0;1,0,0;-8.5097,-.4843,0;.9473,-4.7,0;.9026,-1.3767,0;.5681,-.7972,0;-2.1993,-.5721,0;-2.756,-.2507,0;-3.5823,-.2507,0;-4.139,-.5721,0;-5.639,-3.5122,0;-5.0823,-3.8336,0;-6.5823,-.2507,0;-7.139,-.5721,0;.3613,-2.7645,0;.809,-2.2673,0;-4.256,-3.8336,0;-3.6993,-3.5122,0;-5.1993,-.5721,0;-5.756,-.2507,0;-1.256,-3.8336,0;-.6993,-3.5122,0;-2.639,-3.5122,0;-2.0823,-3.8336,0;-.9045,-.5721,0;-2.4191,-2.0422,0;-4.4191,-1.1762,0;-5.9191,-2.0422,0;-1.4191,-2.0422,0;-7.5522,-1.9306,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.7361,-1.3592,0;-3.4191,-1.1762,0;-3.6021,-1.8592,0;-5.1021,-2.7252,0;-4.2361,-2.2252,0;-4.4191,-2.9082,0;-2.3611,-3.7407,0;-3.2271,-4.2407,0;-2.5441,-4.4238,0;-8.1426,-3.5436,0;-8.4846,-2.6039,0;-8.7834,-3.2447,0;-6.8576,-4.2854,0;-5.8728,-4.1118,0;-6.2784,-4.691,0;-.045,-4.1849,0;.764,-3.5971,0;-8.9796,-.6553,0;.7439,-5.1568,0;
Duplicates	ChEBI6783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6783.sdf