CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5540 (2338)

Formula C₃₀H₄₈O₄

MW 472.71

InChIKey DJFUSGZOFOKWFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.8401

PSA 66.76

MR 137.925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.68401

PM7_Total_Energy_ev -5515.48242

PM7_Electronic_Energy_ev -61574.36972

PM7_Dipole_Debye 3.96186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev 1.07

PM7_COSMO_Area_square_ang 449.57

PM7_COSMO_Volue_cubic_ang 624.55

PM7_Electron_Affinity_ev -1.07

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 10.122

PM7_Global_Hardness_ev 5.061

PM7_Global_Softness_ev 0.19758940920766646

PM7_Chemical_Potential_ev -3.991

PM7_Electronigativity_ev 3.991

PM7_Back_Donation_Energy_ev -1.26525

PM7_Electrophilicity_ev 1.5736100573009286

OPENEYE_Name (3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-3-hydroxy-17-[(2~{S},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C5(CCC(O5)C(C)(C)O)C)C)C

Canonical_SMILES O=C1C[C@]2(C)[C@H](CC[C@]2([C@H]2[C@]1(C)[C@@H]1CC[C@@H](C(C1=CC2)(C)C)O)C)[C@]1(C)CC[C@H](O1)C(O)(C)C

InChI 1/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3

InChI_3D 1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:22,23,28,29,26,25,27,24,1,6,4,8,7,9,10,11,5,2,12,14,13,15,3,16,17,30,20,19,21,18,33,31,34,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;;s7;s9;s2s6;s4;s7;s8;s9;s2s15;s3s12s13;s5s14;s10s13s19;s11s14;s17;s17;s18;s19;s20;s21;;;s16s28s29;d3;s16s21;s15;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:4.1495,6.3954,0;5.0898,6.0553,0;4.683,3.4244,0;3.3792,5.7499,0;3.9068,2.7749,0;6.2098,4.7167,0;1.2399,2.8178,0;6.9757,5.3682,0;;1.065,3.8126,0;1.0015,0,0;5.2666,5.0654,0;3.5534,4.7603,0;2.1899,2.4664,0;6.8003,6.3584,0;-.3065,.9518,0;5.8589,6.697,0;4.5028,4.4154,0;2.9574,3.1198,0;2.7824,4.1146,0;1.3133,.9518,0;5.0932,7.3402,0;6.7315,8.214,0;4.3254,5.3996,0;2.0165,3.4587,0;2.044,5.7011,0;2.2261,.5435,0;-2.3118,1.1548,0;-2.8194,-.1652,0;-1.9056,.241,0;5.6234,3.0842,0;.5008,1.5426,0;8.5503,6.3615,0;-1.4994,-.6728,0;4.0623,6.8877,0;2.9093,5.579,0;3.1294,6.183,0;4.2896,2.4532,0;3.6568,2.3419,0;6.5937,4.3963,0;5.9593,4.2839,0;1.1513,2.3257,0;.7399,2.8188,0;7.4451,5.5405,0;7.2278,4.9364,0;.0518,-.4973,0;-.4893,-.1031,0;.5725,3.726,0;.9784,4.305,0;1.4904,-.1047,0;.9488,-.4972,0;5.6501,5.3862,0;3.6402,4.2679,0;2.5739,2.1462,0;6.8857,6.851,0;-.5571,1.3845,0;5.4148,7.7231,0;4.7716,6.9574,0;4.7104,7.6619,0;6.298,8.4633,0;7.1649,7.9647,0;6.9808,8.6474,0;3.8334,5.3109,0;4.8175,5.4883,0;4.2368,5.8917,0;1.8471,2.9883,0;2.186,3.9291,0;1.5461,3.6281,0;1.5907,5.4901,0;2.4973,5.9121,0;1.833,6.1544,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.7687,.9517,0;-1.8549,1.3579,0;-2.5149,1.6117,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;8.7995,6.795,0;-1.7936,-1.0772,0;

Duplicates ChEBI5540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.sdf

Formula	C₃₀H₄₈O₄
MW	472.71
InChIKey	DJFUSGZOFOKWFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.8401
PSA	66.76
MR	137.925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.68401
PM7_Total_Energy_ev	-5515.48242
PM7_Electronic_Energy_ev	-61574.36972
PM7_Dipole_Debye	3.96186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	1.07
PM7_COSMO_Area_square_ang	449.57
PM7_COSMO_Volue_cubic_ang	624.55
PM7_Electron_Affinity_ev	-1.07
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	10.122
PM7_Global_Hardness_ev	5.061
PM7_Global_Softness_ev	0.19758940920766646
PM7_Chemical_Potential_ev	-3.991
PM7_Electronigativity_ev	3.991
PM7_Back_Donation_Energy_ev	-1.26525
PM7_Electrophilicity_ev	1.5736100573009286
OPENEYE_Name	(3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{S})-3-hydroxy-17-[(2~{S},5~{S})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C5(CCC(O5)C(C)(C)O)C)C)C
Canonical_SMILES	O=C1C[C@]2(C)[C@H](CC[C@]2([C@H]2[C@]1(C)[C@@H]1CC[C@@H](C(C1=CC2)(C)C)O)C)[C@]1(C)CC[C@H](O1)C(O)(C)C
InChI	1/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3
InChI_3D	1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:22,23,28,29,26,25,27,24,1,6,4,8,7,9,10,11,5,2,12,14,13,15,3,16,17,30,20,19,21,18,33,31,34,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;;s7;s9;s2s6;s4;s7;s8;s9;s2s15;s3s12s13;s5s14;s10s13s19;s11s14;s17;s17;s18;s19;s20;s21;;;s16s28s29;d3;s16s21;s15;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:4.1495,6.3954,0;5.0898,6.0553,0;4.683,3.4244,0;3.3792,5.7499,0;3.9068,2.7749,0;6.2098,4.7167,0;1.2399,2.8178,0;6.9757,5.3682,0;;1.065,3.8126,0;1.0015,0,0;5.2666,5.0654,0;3.5534,4.7603,0;2.1899,2.4664,0;6.8003,6.3584,0;-.3065,.9518,0;5.8589,6.697,0;4.5028,4.4154,0;2.9574,3.1198,0;2.7824,4.1146,0;1.3133,.9518,0;5.0932,7.3402,0;6.7315,8.214,0;4.3254,5.3996,0;2.0165,3.4587,0;2.044,5.7011,0;2.2261,.5435,0;-2.3118,1.1548,0;-2.8194,-.1652,0;-1.9056,.241,0;5.6234,3.0842,0;.5008,1.5426,0;8.5503,6.3615,0;-1.4994,-.6728,0;4.0623,6.8877,0;2.9093,5.579,0;3.1294,6.183,0;4.2896,2.4532,0;3.6568,2.3419,0;6.5937,4.3963,0;5.9593,4.2839,0;1.1513,2.3257,0;.7399,2.8188,0;7.4451,5.5405,0;7.2278,4.9364,0;.0518,-.4973,0;-.4893,-.1031,0;.5725,3.726,0;.9784,4.305,0;1.4904,-.1047,0;.9488,-.4972,0;5.6501,5.3862,0;3.6402,4.2679,0;2.5739,2.1462,0;6.8857,6.851,0;-.5571,1.3845,0;5.4148,7.7231,0;4.7716,6.9574,0;4.7104,7.6619,0;6.298,8.4633,0;7.1649,7.9647,0;6.9808,8.6474,0;3.8334,5.3109,0;4.8175,5.4883,0;4.2368,5.8917,0;1.8471,2.9883,0;2.186,3.9291,0;1.5461,3.6281,0;1.5907,5.4901,0;2.4973,5.9121,0;1.833,6.1544,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.7687,.9517,0;-1.8549,1.3579,0;-2.5149,1.6117,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;8.7995,6.795,0;-1.7936,-1.0772,0;
Duplicates	ChEBI5540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5540.sdf