CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI712_t1 (171)

Formula C₃₀H₄₄O₆

MW 500.67

InChIKey XISBPIKSYOIZBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.4

logP 3.9577

PSA 111.9

MR 140.041

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.95182

PM7_Total_Energy_ev -6050.87225

PM7_Electronic_Energy_ev -64890.80461

PM7_Dipole_Debye 6.74516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 469.94

PM7_COSMO_Volue_cubic_ang 635.78

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.9161985858238864

OPENEYE_Name (8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-16-hydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-2,3-dione

SMILES C1C(=O)C(=O)C(C2=CCC3C(C21)(CCC4(C3(CC(C4C(C(=O)C=CC(C)(C)O)(C)O)O)C)C)C)(C)C

Canonical_SMILES O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[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(C1=O)(C)C

InChI 1/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,18,20-21,23,32,35-36H,10,13-16H2,1-8H3

InChI_3D 1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,18,20-21,23,32,35-36H,10,13-16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:26,27,21,22,23,24,25,28,2,9,6,7,10,11,1,12,4,13,3,16,14,8,15,5,29,17,18,19,20,30,33,34,32,31,35,36/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;w6;s6;s2;;s10;;s1s4;s9;;s12s15;s4s5;s10s13s14;s11s15;s12s14s19;s17;s17;s18;s19;s20;;;;s7s26s27;s8s15s28;d5;d8;d3;s16;s29;s30;s1;s1;s2;s6;s7;s9;s9;s10;s10;s11;s11;s12;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;s34;s35;s36;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;4.6796,5.9949,0;5.4442,6.6394,0;4.8555,5.0105,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;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;-.256,-1.8391,0;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;-.8653,-.5013,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;5.0926,8.6082,0;3.3262,3.7215,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;4.2094,6.1648,0;5.9145,6.4694,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;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;8.1378,2.5895,0;4.6224,8.7782,0;3.4141,3.2293,0;

Duplicates ChEBI712_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.sdf

Formula	C₃₀H₄₄O₆
MW	500.67
InChIKey	XISBPIKSYOIZBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.4
logP	3.9577
PSA	111.9
MR	140.041
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.95182
PM7_Total_Energy_ev	-6050.87225
PM7_Electronic_Energy_ev	-64890.80461
PM7_Dipole_Debye	6.74516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	469.94
PM7_COSMO_Volue_cubic_ang	635.78
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.9161985858238864
OPENEYE_Name	(8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{R})-17-[(~{E},1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-16-hydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-2,3-dione
SMILES	C1C(=O)C(=O)C(C2=CCC3C(C21)(CCC4(C3(CC(C4C(C(=O)C=CC(C)(C)O)(C)O)O)C)C)C)(C)C
Canonical_SMILES	O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[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(C1=O)(C)C
InChI	1/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,18,20-21,23,32,35-36H,10,13-16H2,1-8H3
InChI_3D	1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,18,20-21,23,32,35-36H,10,13-16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:26,27,21,22,23,24,25,28,2,9,6,7,10,11,1,12,4,13,3,16,14,8,15,5,29,17,18,19,20,30,33,34,32,31,35,36/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;w6;s6;s2;;s10;;s1s4;s9;;s12s15;s4s5;s10s13s14;s11s15;s12s14s19;s17;s17;s18;s19;s20;;;;s7s26s27;s8s15s28;d5;d8;d3;s16;s29;s30;s1;s1;s2;s6;s7;s9;s9;s10;s10;s11;s11;s12;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;s34;s35;s36;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;4.6796,5.9949,0;5.4442,6.6394,0;4.8555,5.0105,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;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;-.256,-1.8391,0;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;-.8653,-.5013,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;5.0926,8.6082,0;3.3262,3.7215,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;4.2094,6.1648,0;5.9145,6.4694,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;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;8.1378,2.5895,0;4.6224,8.7782,0;3.4141,3.2293,0;
Duplicates	ChEBI712_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI712_t1.sdf