CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192047_s0 (105739)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey YTLCVRQYWKFDSE-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 6.4

logP 5.968

PSA 60.69

MR 137.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.29146

PM7_Total_Energy_ev -5246.56459

PM7_Electronic_Energy_ev -60547.39878

PM7_Dipole_Debye 3.60531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 430.48

PM7_COSMO_Volue_cubic_ang 606.27

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 10.775

PM7_Global_Hardness_ev 5.3875

PM7_Global_Softness_ev 0.18561484918793503

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.346875

PM7_Electrophilicity_ev 1.6783068445475637

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},10~{S},11~{a}~{S},11~{b}~{R},13~{a}~{S},13~{b}~{S})-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-9,10-diol

SMILES C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)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)C[C@@H]([C@H](C3(C)C)O)O)C(=C)C

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

InChI_3D 1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24+,25-,27-,28-,29-,30+/m1/s1

AuxInfo 1/0/N:1,24,28,29,27,25,26,4,5,3,6,8,7,10,9,11,30,2,12,13,17,15,14,16,18,23,22,20,21,19,33,31,32/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;;s9;;s2s3;s4;s5;s6;s12s13;s11;s17;s7s9s16;s10s13;s8s14s20;s11s14s15;s15s18;s2;s20;s21;s22;s23;s23;s19;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;.9615,1.9223,0;4.0441,1.3927,0;5.0441,1.3927,0;6.5441,3.9907,0;1.066,2.9168,0;5.5441,3.9907,0;2.5441,3.9907,0;3.5441,3.9907,0;7.0441,1.3927,0;1.875,1.5155,0;3.5441,2.2587,0;5.5441,2.2587,0;7.0441,3.1247,0;2.5441,2.2587,0;8.0441,1.3927,0;8.5441,2.2587,0;2.0441,3.1247,0;4.0441,3.1247,0;5.0441,3.1247,0;6.5441,2.2587,0;8.0441,3.1247,0;1.5,-.866,0;4.5441,2.2587,0;6.0441,3.1247,0;7.5441,2.2587,0;9.6886,3.7232,0;7.7402,4.8481,0;1.0155,4.5405,0;7.7402,-.3308,0;9.8847,1.1338,0;.4277,5.3495,0;-.25,-.433,0;-.25,.433,0;.4724,2.0262,0;.8069,1.4468,0;3.5743,1.2217,0;4.131,.9003,0;4.9573,.9003,0;5.514,1.2217,0;7.014,4.1617,0;6.4573,4.4831,0;1.0137,3.4141,0;.566,2.9168,0;5.631,4.4831,0;5.0743,4.1617,0;2.631,4.4831,0;2.0743,4.1617,0;4.014,4.1617,0;3.4573,4.4831,0;6.5743,1.2217,0;7.131,.9003,0;2.2795,1.2217,0;3.2941,2.6917,0;5.7941,1.8257,0;7.2941,2.6917,0;2.7475,1.8019,0;8.514,1.2217,0;8.9272,2.5801,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4.1111,2.0087,0;4.7941,1.8257,0;4.9771,2.5087,0;6.0441,2.6247,0;6.0441,3.6247,0;6.5441,3.1247,0;7.5441,2.7587,0;7.5441,1.7587,0;8.0441,2.2587,0;9.5176,4.1931,0;9.8596,3.2534,0;10.1584,3.8943,0;8.2326,4.935,0;7.6534,5.3405,0;7.2478,4.7613,0;1.42,4.8344,0;.611,4.2466,0;8.1233,-.6521,0;10.3546,1.3048,0;.6311,5.8063,0;

Duplicates ChEBI192047_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	YTLCVRQYWKFDSE-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	6.4
logP	5.968
PSA	60.69
MR	137.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.29146
PM7_Total_Energy_ev	-5246.56459
PM7_Electronic_Energy_ev	-60547.39878
PM7_Dipole_Debye	3.60531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	430.48
PM7_COSMO_Volue_cubic_ang	606.27
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	10.775
PM7_Global_Hardness_ev	5.3875
PM7_Global_Softness_ev	0.18561484918793503
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.346875
PM7_Electrophilicity_ev	1.6783068445475637
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},10~{S},11~{a}~{S},11~{b}~{R},13~{a}~{S},13~{b}~{S})-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-9,10-diol
SMILES	C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)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)C[C@@H]([C@H](C3(C)C)O)O)C(=C)C
InChI	1/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-25,31-33H,1,8-17H2,2-7H3
InChI_3D	1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24+,25-,27-,28-,29-,30+/m1/s1
AuxInfo	1/0/N:1,24,28,29,27,25,26,4,5,3,6,8,7,10,9,11,30,2,12,13,17,15,14,16,18,23,22,20,21,19,33,31,32/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;;s9;;s2s3;s4;s5;s6;s12s13;s11;s17;s7s9s16;s10s13;s8s14s20;s11s14s15;s15s18;s2;s20;s21;s22;s23;s23;s19;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;.9615,1.9223,0;4.0441,1.3927,0;5.0441,1.3927,0;6.5441,3.9907,0;1.066,2.9168,0;5.5441,3.9907,0;2.5441,3.9907,0;3.5441,3.9907,0;7.0441,1.3927,0;1.875,1.5155,0;3.5441,2.2587,0;5.5441,2.2587,0;7.0441,3.1247,0;2.5441,2.2587,0;8.0441,1.3927,0;8.5441,2.2587,0;2.0441,3.1247,0;4.0441,3.1247,0;5.0441,3.1247,0;6.5441,2.2587,0;8.0441,3.1247,0;1.5,-.866,0;4.5441,2.2587,0;6.0441,3.1247,0;7.5441,2.2587,0;9.6886,3.7232,0;7.7402,4.8481,0;1.0155,4.5405,0;7.7402,-.3308,0;9.8847,1.1338,0;.4277,5.3495,0;-.25,-.433,0;-.25,.433,0;.4724,2.0262,0;.8069,1.4468,0;3.5743,1.2217,0;4.131,.9003,0;4.9573,.9003,0;5.514,1.2217,0;7.014,4.1617,0;6.4573,4.4831,0;1.0137,3.4141,0;.566,2.9168,0;5.631,4.4831,0;5.0743,4.1617,0;2.631,4.4831,0;2.0743,4.1617,0;4.014,4.1617,0;3.4573,4.4831,0;6.5743,1.2217,0;7.131,.9003,0;2.2795,1.2217,0;3.2941,2.6917,0;5.7941,1.8257,0;7.2941,2.6917,0;2.7475,1.8019,0;8.514,1.2217,0;8.9272,2.5801,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4.1111,2.0087,0;4.7941,1.8257,0;4.9771,2.5087,0;6.0441,2.6247,0;6.0441,3.6247,0;6.5441,3.1247,0;7.5441,2.7587,0;7.5441,1.7587,0;8.0441,2.2587,0;9.5176,4.1931,0;9.8596,3.2534,0;10.1584,3.8943,0;8.2326,4.935,0;7.6534,5.3405,0;7.2478,4.7613,0;1.42,4.8344,0;.611,4.2466,0;8.1233,-.6521,0;10.3546,1.3048,0;.6311,5.8063,0;
Duplicates	ChEBI192047_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192047_s0.sdf