CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3951 (1590)

Formula C₃₀H₄₈O₇

MW 520.71

InChIKey VVBWBGOEAVGFTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 2.9443

PSA 135.29

MR 142.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.60324

PM7_Total_Energy_ev -6401.6699

PM7_Electronic_Energy_ev -71269.43375

PM7_Dipole_Debye 2.81327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.481

PM7_COSMO_Area_square_ang 473.94

PM7_COSMO_Volue_cubic_ang 657.62

PM7_Electron_Affinity_ev -0.481

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 9.835

PM7_Global_Hardness_ev 4.9175

PM7_Global_Softness_ev 0.20335536349771224

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.229375

PM7_Electrophilicity_ev 2.0012742501270973

OPENEYE_Name (2~{R},3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CC(C(C2(C)C)O)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)CCC(C)(C)O)(C)O)C)C

Canonical_SMILES O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C

InChI 1/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3

InChI_3D 1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:25,26,19,20,23,22,21,24,1,5,27,28,7,8,6,2,9,12,13,10,4,3,11,14,30,15,18,17,16,29,33,34,32,31,35,37,36/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;s2s7;s5;;s7;s8s11;s12;s2s14;s3s9s10;s6s11;s8s10s17;s15;s15;s16;s17;s18;;;;s4;s27;s4s11s24;s25s26s28;d3;d4;s12;s13;s14;s29;s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;6.4726,7.331,0;6.8243,5.3621,0;4.6796,5.9949,0;5.664,6.1707,0;4.0908,4.366,0;6.6485,6.3466,0;1.7301,3.0186,0;5.7959,4.6705,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;3.3262,3.7215,0;7.6329,6.5224,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1728,1.4748,0;6.2659,2.9853,0;-.4925,.0863,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.1042,.5108,0;3.1042,.5138,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9804,7.2431,0;6.9648,7.4189,0;6.3847,7.8232,0;7.3165,5.4501,0;6.3321,5.2742,0;6.9122,4.8699,0;4.5917,6.4871,0;4.1874,5.907,0;5.5761,6.6629,0;5.752,5.6785,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.4141,3.2293,0;7.8029,6.9926,0;

Duplicates ChEBI3951

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.sdf

Formula	C₃₀H₄₈O₇
MW	520.71
InChIKey	VVBWBGOEAVGFTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	2.9443
PSA	135.29
MR	142.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.60324
PM7_Total_Energy_ev	-6401.6699
PM7_Electronic_Energy_ev	-71269.43375
PM7_Dipole_Debye	2.81327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.481
PM7_COSMO_Area_square_ang	473.94
PM7_COSMO_Volue_cubic_ang	657.62
PM7_Electron_Affinity_ev	-0.481
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	9.835
PM7_Global_Hardness_ev	4.9175
PM7_Global_Softness_ev	0.20335536349771224
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.229375
PM7_Electrophilicity_ev	2.0012742501270973
OPENEYE_Name	(2~{R},3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CC(C(C2(C)C)O)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)CCC(C)(C)O)(C)O)C)C
Canonical_SMILES	O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C
InChI	1/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3
InChI_3D	1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:25,26,19,20,23,22,21,24,1,5,27,28,7,8,6,2,9,12,13,10,4,3,11,14,30,15,18,17,16,29,33,34,32,31,35,37,36/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;;;s2s7;s5;;s7;s8s11;s12;s2s14;s3s9s10;s6s11;s8s10s17;s15;s15;s16;s17;s18;;;;s4;s27;s4s11s24;s25s26s28;d3;d4;s12;s13;s14;s29;s30;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;6.4726,7.331,0;6.8243,5.3621,0;4.6796,5.9949,0;5.664,6.1707,0;4.0908,4.366,0;6.6485,6.3466,0;1.7301,3.0186,0;5.7959,4.6705,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;3.3262,3.7215,0;7.6329,6.5224,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1728,1.4748,0;6.2659,2.9853,0;-.4925,.0863,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.1042,.5108,0;3.1042,.5138,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9804,7.2431,0;6.9648,7.4189,0;6.3847,7.8232,0;7.3165,5.4501,0;6.3321,5.2742,0;6.9122,4.8699,0;4.5917,6.4871,0;4.1874,5.907,0;5.5761,6.6629,0;5.752,5.6785,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.4141,3.2293,0;7.8029,6.9926,0;
Duplicates	ChEBI3951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3951.sdf