CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184030 (98765)

Formula C₃₁H₅₀O₃

MW 470.73

InChIKey XNZIMRUZBOZIBC-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.8

logP 7.1779

PSA 46.53

MR 141.234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.40776

PM7_Total_Energy_ev -5369.78408

PM7_Electronic_Energy_ev -62071.92034

PM7_Dipole_Debye 2.43084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 452.08

PM7_COSMO_Volue_cubic_ang 627.92

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.1675

PM7_Electronigativity_ev 4.1675

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.6086001898675557

OPENEYE_Name methyl (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}~{R})-9-hydroxy-1-isopropenyl-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]chrysene-3~{a}-carboxylate

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

Canonical_SMILES COC(=O)[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(=C)C

InChI 1/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3

InChI_3D 1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1

AuxInfo 1/0/N:1,25,29,30,27,26,28,31,5,6,4,7,8,12,11,9,13,10,2,14,15,17,16,19,18,3,24,22,21,23,20,33,32,34/E:(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s4;;s7;s8;s10;s2s4;s5;s6;s7;s14s15;s8;s3s9s10s18;s13s15;s12s16s17;s11s16s21;s17s19;s2;s21;s22;s23;s24;s24;;d3;s19;s3s31;s1;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;s31;s33;/rC:;1,0,0;.6405,3.891,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;.4595,5.6135,0;-.354,3.7864,0;9.5097,.4843,0;1.0472,4.8045,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;.864,5.9074,0;.055,5.3196,0;.1656,6.018,0;9.9796,.6553,0;

Duplicates ChEBI184030

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.sdf

Formula	C₃₁H₅₀O₃
MW	470.73
InChIKey	XNZIMRUZBOZIBC-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.8
logP	7.1779
PSA	46.53
MR	141.234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.40776
PM7_Total_Energy_ev	-5369.78408
PM7_Electronic_Energy_ev	-62071.92034
PM7_Dipole_Debye	2.43084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	452.08
PM7_COSMO_Volue_cubic_ang	627.92
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.1675
PM7_Electronigativity_ev	4.1675
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.6086001898675557
OPENEYE_Name	methyl (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}~{R})-9-hydroxy-1-isopropenyl-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]chrysene-3~{a}-carboxylate
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OC)C
Canonical_SMILES	COC(=O)[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(=C)C
InChI	1/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3
InChI_3D	1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
AuxInfo	1/0/N:1,25,29,30,27,26,28,31,5,6,4,7,8,12,11,9,13,10,2,14,15,17,16,19,18,3,24,22,21,23,20,33,32,34/E:(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s4;;s7;s8;s10;s2s4;s5;s6;s7;s14s15;s8;s3s9s10s18;s13s15;s12s16s17;s11s16s21;s17s19;s2;s21;s22;s23;s24;s24;;d3;s19;s3s31;s1;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;s31;s33;/rC:;1,0,0;.6405,3.891,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;.4595,5.6135,0;-.354,3.7864,0;9.5097,.4843,0;1.0472,4.8045,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;.864,5.9074,0;.055,5.3196,0;.1656,6.018,0;9.9796,.6553,0;
Duplicates	ChEBI184030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184030.sdf