CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3086 (1013)

Formula C₃₀H₅₀O₂

MW 442.72

InChIKey FVWJYYTZTCVBKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.53

logP 6.9972

PSA 40.46

MR 136.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.39073

PM7_Total_Energy_ev -4951.45075

PM7_Electronic_Energy_ev -56776.5098

PM7_Dipole_Debye 1.64755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 1.252

PM7_COSMO_Area_square_ang 433.44

PM7_COSMO_Volue_cubic_ang 601.03

PM7_Electron_Affinity_ev -1.252

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 10.844

PM7_Global_Hardness_ev 5.422

PM7_Global_Softness_ev 0.18443378827001106

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.3555

PM7_Electrophilicity_ev 1.6035503504241977

OPENEYE_Name (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})-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]chrysen-9-ol

SMILES C=C(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(=C)C

InChI 1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3

InChI_3D 1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

AuxInfo 1/0/N:1,24,28,29,26,25,27,4,5,3,6,7,10,9,8,12,11,30,2,13,14,16,15,18,17,23,21,20,22,19,32,31/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s3;s6;s7;;s11;s2s3;s4;s5;s6;s13s14;s7;s8s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s2;s20;s21;s22;s23;s23;s19;s18;s30;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/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;2.1691,3.3412,0;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;.6405,3.891,0;9.5097,.4843,0;.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;2.256,3.8336,0;1.6993,3.5122,0;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;1.045,4.1849,0;.236,3.5971,0;9.9796,.6553,0;.2561,5.1568,0;

Duplicates ChEBI3086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.sdf

Formula	C₃₀H₅₀O₂
MW	442.72
InChIKey	FVWJYYTZTCVBKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.53
logP	6.9972
PSA	40.46
MR	136.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.39073
PM7_Total_Energy_ev	-4951.45075
PM7_Electronic_Energy_ev	-56776.5098
PM7_Dipole_Debye	1.64755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	1.252
PM7_COSMO_Area_square_ang	433.44
PM7_COSMO_Volue_cubic_ang	601.03
PM7_Electron_Affinity_ev	-1.252
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	10.844
PM7_Global_Hardness_ev	5.422
PM7_Global_Softness_ev	0.18443378827001106
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.3555
PM7_Electrophilicity_ev	1.6035503504241977
OPENEYE_Name	(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})-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]chrysen-9-ol
SMILES	C=C(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(=C)C
InChI	1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3
InChI_3D	1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
AuxInfo	1/0/N:1,24,28,29,26,25,27,4,5,3,6,7,10,9,8,12,11,30,2,13,14,16,15,18,17,23,21,20,22,19,32,31/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;s3;s6;s7;;s11;s2s3;s4;s5;s6;s13s14;s7;s8s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s2;s20;s21;s22;s23;s23;s19;s18;s30;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/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;2.1691,3.3412,0;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;.6405,3.891,0;9.5097,.4843,0;.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;2.256,3.8336,0;1.6993,3.5122,0;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;1.045,4.1849,0;.236,3.5971,0;9.9796,.6553,0;.2561,5.1568,0;
Duplicates	ChEBI3086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3086.sdf