CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3945 (1582)

Formula C₃₀H₄₆O₇

MW 518.69

InChIKey AOHIGMQGPFTKQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 9

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 1.53

logP 2.7203

PSA 135.29

MR 142.165

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.59556

PM7_Total_Energy_ev -6373.82193

PM7_Electronic_Energy_ev -69564.59228

PM7_Dipole_Debye 2.9891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 479.05

PM7_COSMO_Volue_cubic_ang 651.5

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.744034582370419

OPENEYE_Name (2~{S},3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-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)C=CC(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)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C

InChI 1/C30H46O7/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/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3

InChI_3D 1S/C30H46O7/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/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:26,27,21,22,25,24,23,28,1,7,4,5,9,10,8,2,11,14,15,12,6,3,13,16,29,17,20,19,18,30,33,34,32,31,35,36,37/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;s1;s3;;;s2s9;s7;;s9;s10s13;s14;s2s16;s3s11s12;s8s13;s10s12s19;s17;s17;s18;s19;s20;;;;s5s26s27;s6s13s28;d3;d6;s14;s15;s16;s29;s30;s1;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;4.6796,5.9949,0;5.4442,6.6394,0;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;4.284,7.448,0;6.2528,7.7996,0;3.4464,5.1306,0;5.2684,7.6238,0;4.0908,4.366,0;1.7301,3.0186,0;5.7959,4.6705,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;5.0926,8.6082,0;3.3262,3.7215,0;2.6036,-.9989,0;4.2094,6.1649,0;5.9145,6.4694,0;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;4.3719,6.9557,0;4.1961,7.9402,0;3.7918,7.36,0;6.1649,8.2918,0;6.3407,7.3074,0;6.745,7.8875,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;4.6223,8.7782,0;3.4141,3.2293,0;

Duplicates ChEBI3945;ChEBI3950

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.sdf

Formula	C₃₀H₄₆O₇
MW	518.69
InChIKey	AOHIGMQGPFTKQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	9
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	1.53
logP	2.7203
PSA	135.29
MR	142.165
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.59556
PM7_Total_Energy_ev	-6373.82193
PM7_Electronic_Energy_ev	-69564.59228
PM7_Dipole_Debye	2.9891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	479.05
PM7_COSMO_Volue_cubic_ang	651.5
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.744034582370419
OPENEYE_Name	(2~{S},3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-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)C=CC(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)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C
InChI	1/C30H46O7/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/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3
InChI_3D	1S/C30H46O7/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/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:26,27,21,22,25,24,23,28,1,7,4,5,9,10,8,2,11,14,15,12,6,3,13,16,29,17,20,19,18,30,33,34,32,31,35,36,37/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;s1;s3;;;s2s9;s7;;s9;s10s13;s14;s2s16;s3s11s12;s8s13;s10s12s19;s17;s17;s18;s19;s20;;;;s5s26s27;s6s13s28;d3;d6;s14;s15;s16;s29;s30;s1;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;4.6796,5.9949,0;5.4442,6.6394,0;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;4.284,7.448,0;6.2528,7.7996,0;3.4464,5.1306,0;5.2684,7.6238,0;4.0908,4.366,0;1.7301,3.0186,0;5.7959,4.6705,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;5.0926,8.6082,0;3.3262,3.7215,0;2.6036,-.9989,0;4.2094,6.1649,0;5.9145,6.4694,0;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;4.3719,6.9557,0;4.1961,7.9402,0;3.7918,7.36,0;6.1649,8.2918,0;6.3407,7.3074,0;6.745,7.8875,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;4.6223,8.7782,0;3.4141,3.2293,0;
Duplicates	ChEBI3945;ChEBI3950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3945.sdf