CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9025 (4057)

Formula C₃₀H₅₀O₄

MW 474.72

InChIKey YHJGJKRPDMVIKU-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 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.4894

PSA 69.92

MR 138.848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.56412

PM7_Total_Energy_ev -5542.46785

PM7_Electronic_Energy_ev -60455.48627

PM7_Dipole_Debye 1.58116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev 1.485

PM7_COSMO_Area_square_ang 467.77

PM7_COSMO_Volue_cubic_ang 629.32

PM7_Electron_Affinity_ev -1.485

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -3.734

PM7_Electronigativity_ev 3.734

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.3357689212492814

OPENEYE_Name (2~{R},3~{R},5~{S})-2-(1-hydroxy-1-methyl-ethyl)-5-[(3~{R},5~{R},9~{R},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-3-ol

SMILES C1=C2C(CCC3(C2(CCC3C4CC(C(OC4)C(C)(C)O)O)C)C)C5(CCC(C(C5C1)(C)C)O)C

Canonical_SMILES O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C

InChI 1/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3

InChI_3D 1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:26,27,28,29,24,25,23,1,3,5,4,6,9,7,8,10,11,15,14,12,2,17,13,16,18,22,30,20,21,19,33,32,34,31/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;;s2s4;s3;s5;s10s11s14;s6;s10;s17;s2s7;s9s12s13;s8s14s19;s13s16;s19;s20;s21;s22;s22;;;s18s28s29;s11s18;s16;s17;s30;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;/rC:-4.955,-1.1497,0;-4.0842,-.6485,0;-5.8245,-.6456,0;-3.2135,.869,0;-1.4692,-2.161,0;-5.8226,2.3615,0;-2.3448,-2.6646,0;-2.3383,.3607,0;-4.9489,1.8636,0;;-.8675,1.5027,0;-4.0837,.3617,0;-5.8255,.3543,0;-1.4629,-1.1481,0;-.8675,.4975,0;-6.6936,1.859,0;.8675,.4975,0;.8675,1.5027,0;-3.2143,-1.1531,0;-4.9551,.858,0;-2.3388,-.6494,0;-6.6909,.8585,0;-4.454,-2.3882,0;-4.9517,-.142,0;-2.3366,-1.6494,0;-7.0345,-.0806,0;-8.4145,1.1615,0;2.4108,2.7991,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;-7.2933,3.503,0;2.5912,.7997,0;.5342,3.4905,0;-4.9558,-1.6497,0;-5.9959,-1.1153,0;-6.3169,-.5588,0;-3.5356,1.2513,0;-2.892,1.2519,0;-.9764,-2.0765,0;-1.2997,-2.6313,0;-6.1446,2.744,0;-5.5026,2.7457,0;-2.0955,-3.098,0;-2.7782,-2.9139,0;-2.1664,.8303,0;-1.846,.2733,0;-4.7787,2.3337,0;-4.4567,1.7757,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-3.6502,.1125,0;-5.8247,.8543,0;-.9706,-1.236,0;-1.36,.5838,0;-7.1858,1.7713,0;1.0376,.0273,0;1.3597,1.4149,0;-4.1011,-2.7424,0;-4.8069,-2.034,0;-4.8082,-2.7411,0;-4.4517,-.1403,0;-5.4517,-.1437,0;-4.95,-.642,0;-1.8366,-1.6483,0;-2.3354,-2.1494,0;-2.8366,-1.6506,0;-6.565,-.2524,0;-7.2064,-.5502,0;-7.5041,.0912,0;-8.5011,.6691,0;-8.3279,1.654,0;-8.9069,1.2481,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-7.7857,3.5895,0;2.9122,.4164,0;.4493,3.9833,0;

Duplicates ChEBI9025

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.sdf

Formula	C₃₀H₅₀O₄
MW	474.72
InChIKey	YHJGJKRPDMVIKU-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	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.4894
PSA	69.92
MR	138.848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.56412
PM7_Total_Energy_ev	-5542.46785
PM7_Electronic_Energy_ev	-60455.48627
PM7_Dipole_Debye	1.58116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	1.485
PM7_COSMO_Area_square_ang	467.77
PM7_COSMO_Volue_cubic_ang	629.32
PM7_Electron_Affinity_ev	-1.485
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-3.734
PM7_Electronigativity_ev	3.734
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.3357689212492814
OPENEYE_Name	(2~{R},3~{R},5~{S})-2-(1-hydroxy-1-methyl-ethyl)-5-[(3~{R},5~{R},9~{R},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-3-ol
SMILES	C1=C2C(CCC3(C2(CCC3C4CC(C(OC4)C(C)(C)O)O)C)C)C5(CCC(C(C5C1)(C)C)O)C
Canonical_SMILES	O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C
InChI	1/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3
InChI_3D	1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:26,27,28,29,24,25,23,1,3,5,4,6,9,7,8,10,11,15,14,12,2,17,13,16,18,22,30,20,21,19,33,32,34,31/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;;s2s4;s3;s5;s10s11s14;s6;s10;s17;s2s7;s9s12s13;s8s14s19;s13s16;s19;s20;s21;s22;s22;;;s18s28s29;s11s18;s16;s17;s30;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;/rC:-4.955,-1.1497,0;-4.0842,-.6485,0;-5.8245,-.6456,0;-3.2135,.869,0;-1.4692,-2.161,0;-5.8226,2.3615,0;-2.3448,-2.6646,0;-2.3383,.3607,0;-4.9489,1.8636,0;;-.8675,1.5027,0;-4.0837,.3617,0;-5.8255,.3543,0;-1.4629,-1.1481,0;-.8675,.4975,0;-6.6936,1.859,0;.8675,.4975,0;.8675,1.5027,0;-3.2143,-1.1531,0;-4.9551,.858,0;-2.3388,-.6494,0;-6.6909,.8585,0;-4.454,-2.3882,0;-4.9517,-.142,0;-2.3366,-1.6494,0;-7.0345,-.0806,0;-8.4145,1.1615,0;2.4108,2.7991,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;-7.2933,3.503,0;2.5912,.7997,0;.5342,3.4905,0;-4.9558,-1.6497,0;-5.9959,-1.1153,0;-6.3169,-.5588,0;-3.5356,1.2513,0;-2.892,1.2519,0;-.9764,-2.0765,0;-1.2997,-2.6313,0;-6.1446,2.744,0;-5.5026,2.7457,0;-2.0955,-3.098,0;-2.7782,-2.9139,0;-2.1664,.8303,0;-1.846,.2733,0;-4.7787,2.3337,0;-4.4567,1.7757,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-3.6502,.1125,0;-5.8247,.8543,0;-.9706,-1.236,0;-1.36,.5838,0;-7.1858,1.7713,0;1.0376,.0273,0;1.3597,1.4149,0;-4.1011,-2.7424,0;-4.8069,-2.034,0;-4.8082,-2.7411,0;-4.4517,-.1403,0;-5.4517,-.1437,0;-4.95,-.642,0;-1.8366,-1.6483,0;-2.3354,-2.1494,0;-2.8366,-1.6506,0;-6.565,-.2524,0;-7.2064,-.5502,0;-7.5041,.0912,0;-8.5011,.6691,0;-8.3279,1.654,0;-8.9069,1.2481,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.349,4.256,0;1.9911,4.5523,0;2.2874,3.9103,0;-7.7857,3.5895,0;2.9122,.4164,0;.4493,3.9833,0;
Duplicates	ChEBI9025
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9025.sdf