CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190365_s0 (104427)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey TWKNDDJHVQUEJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 11

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 6.52

logP 5.968

PSA 60.69

MR 137.465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.10451

PM7_Total_Energy_ev -5246.51604

PM7_Electronic_Energy_ev -60354.19391

PM7_Dipole_Debye 4.1508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev 1.086

PM7_COSMO_Area_square_ang 438.09

PM7_COSMO_Volue_cubic_ang 612.5

PM7_Electron_Affinity_ev -1.086

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 10.74

PM7_Global_Hardness_ev 5.37

PM7_Global_Softness_ev 0.186219739292365

PM7_Chemical_Potential_ev -4.284

PM7_Electronigativity_ev 4.284

PM7_Back_Donation_Energy_ev -1.3425

PM7_Electrophilicity_ev 1.7088134078212291

OPENEYE_Name (1~{R},3~{a}~{R},4~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{R},11~{a}~{S},11~{b}~{S},13~{a}~{R},13~{b}~{R})-3~{a}-(hydroxymethyl)-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-4,9-diol

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C

Canonical_SMILES OC[C@]12CC[C@H]([C@@H]2[C@@H]2[C@@](C[C@@H]1O)(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/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3

InChI_3D 1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22-,23+,24-,25+,27+,28-,29-,30+/m0/s1

AuxInfo 1/0/N:1,24,28,29,25,26,27,4,5,3,6,7,10,9,8,11,30,2,12,13,15,14,17,18,16,23,19,20,22,21,33,31,32/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s3;s6;s7;;s2s3;s4;s5;s6;s12s13;s7;s11;s10s14s15;s9s14;s8s16s18;s11s13s20;s15s17;s2;s19;s20;s22;s23;s23;s21;s17;s18;s30;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;/rC:;1,0,0;.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;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;2.1691,3.3412,0;6.1691,1.6092,0;4.6691,2.4752,0;1.6691,2.4752,0;3.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;5.6691,2.4752,0;4.1691,1.6092,0;2.6691,2.4752,0;9.3136,3.0737,0;7.3652,4.1986,0;.6405,3.891,0;9.5097,.4843,0;2.473,5.0646,0;.0527,4.7,0;-.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;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;2.9191,1.1762,0;5.4191,1.1762,0;6.9191,2.0422,0;1.6719,1.6614,0;8.5522,1.9306,0;1.6993,3.5122,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.2361,2.2252,0;6.1021,2.7252,0;5.4191,2.9082,0;3.7361,1.8592,0;4.6021,1.3592,0;3.9191,1.1762,0;2.6691,2.9752,0;2.6691,1.9752,0;2.1691,2.4752,0;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;1.045,4.1849,0;.236,3.5971,0;9.9796,.6553,0;2.09,5.386,0;.2561,5.1568,0;

Duplicates ChEBI190365_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	TWKNDDJHVQUEJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	11
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	6.52
logP	5.968
PSA	60.69
MR	137.465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.10451
PM7_Total_Energy_ev	-5246.51604
PM7_Electronic_Energy_ev	-60354.19391
PM7_Dipole_Debye	4.1508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	1.086
PM7_COSMO_Area_square_ang	438.09
PM7_COSMO_Volue_cubic_ang	612.5
PM7_Electron_Affinity_ev	-1.086
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	10.74
PM7_Global_Hardness_ev	5.37
PM7_Global_Softness_ev	0.186219739292365
PM7_Chemical_Potential_ev	-4.284
PM7_Electronigativity_ev	4.284
PM7_Back_Donation_Energy_ev	-1.3425
PM7_Electrophilicity_ev	1.7088134078212291
OPENEYE_Name	(1~{R},3~{a}~{R},4~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},9~{R},11~{a}~{S},11~{b}~{S},13~{a}~{R},13~{b}~{R})-3~{a}-(hydroxymethyl)-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-4,9-diol
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
Canonical_SMILES	OC[C@]12CC[C@H]([C@@H]2[C@@H]2[C@@](C[C@@H]1O)(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/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3
InChI_3D	1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22-,23+,24-,25+,27+,28-,29-,30+/m0/s1
AuxInfo	1/0/N:1,24,28,29,25,26,27,4,5,3,6,7,10,9,8,11,30,2,12,13,15,14,17,18,16,23,19,20,22,21,33,31,32/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s3;s6;s7;;s2s3;s4;s5;s6;s12s13;s7;s11;s10s14s15;s9s14;s8s16s18;s11s13s20;s15s17;s2;s19;s20;s22;s23;s23;s21;s17;s18;s30;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s33;/rC:;1,0,0;.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;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;2.1691,3.3412,0;6.1691,1.6092,0;4.6691,2.4752,0;1.6691,2.4752,0;3.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;5.6691,2.4752,0;4.1691,1.6092,0;2.6691,2.4752,0;9.3136,3.0737,0;7.3652,4.1986,0;.6405,3.891,0;9.5097,.4843,0;2.473,5.0646,0;.0527,4.7,0;-.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;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;2.9191,1.1762,0;5.4191,1.1762,0;6.9191,2.0422,0;1.6719,1.6614,0;8.5522,1.9306,0;1.6993,3.5122,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;5.2361,2.2252,0;6.1021,2.7252,0;5.4191,2.9082,0;3.7361,1.8592,0;4.6021,1.3592,0;3.9191,1.1762,0;2.6691,2.9752,0;2.6691,1.9752,0;2.1691,2.4752,0;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;1.045,4.1849,0;.236,3.5971,0;9.9796,.6553,0;2.09,5.386,0;.2561,5.1568,0;
Duplicates	ChEBI190365_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190365_s0.sdf