CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181823_s0 (97224)

Formula C₃₀H₄₆O₆

MW 502.69

InChIKey JQKLZAQSMGFZSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 1.81

logP 3.7495

PSA 115.06

MR 140.965

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.54936

PM7_Total_Energy_ev -6077.50213

PM7_Electronic_Energy_ev -66616.57054

PM7_Dipole_Debye 5.39801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 472.43

PM7_COSMO_Volue_cubic_ang 647.39

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.865

PM7_Global_Hardness_ev 4.9325

PM7_Global_Softness_ev 0.20273694880892043

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.233125

PM7_Electrophilicity_ev 1.8904655093765839

OPENEYE_Name (2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,3,16-trihydroxy-17-[(1~{S})-1-hydroxy-1,5-dimethyl-2-oxo-hex-5-enyl]-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)(C)O)C)C

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

InChI 1/C30H46O6/c1-16(2)9-12-22(33)30(8,36)24-20(32)14-27(5)21-11-10-17-18(13-19(31)25(35)26(17,3)4)29(21,7)23(34)15-28(24,27)6/h10,18-21,24-25,31-32,35-36H,1,9,11-15H2,2-8H3

InChI_3D 1S/C30H46O6/c1-16(2)9-12-22(33)30(8,36)24-20(32)14-27(5)21-11-10-17-18(13-19(31)25(35)26(17,3)4)29(21,7)23(34)15-28(24,27)6/h10,18-21,24-25,31-32,35-36H,1,9,11-15H2,2-8H3/t18-,19-,20+,21+,24+,25+,27-,28+,29-,30+/m0/s1

AuxInfo 1/0/N:4,21,22,23,26,25,24,27,28,1,7,29,9,10,8,5,2,11,14,15,12,6,3,13,16,17,20,19,18,30,33,34,32,31,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3;;;s2s9;s7;;s9;s10s13;s14;s2s16;s3s11s12;s8s13;s10s12s19;s5;s17;s17;s18;s19;s20;;s5;s6s28;s6s13s27;d3;d6;s14;s15;s16;s30;s1;s4;s4;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;s29;s29;s33;s34;s35;s36;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.8709,7.7302,0;4.8113,7.3903,0;5.3388,4.437,0;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;5.5759,8.0347,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.9297,4.5571,0;4.9872,6.4058,0;5.163,5.4214,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;3.8096,3.148,0;2.6036,-.9989,0;3.4886,7.408,0;3.783,8.2224,0;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;5.2537,8.4171,0;5.8982,7.6524,0;5.9582,8.357,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.4949,6.3179,0;5.4794,6.4938,0;5.6552,5.5093,0;4.6708,5.3335,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.8975,2.6558,0;

Duplicates ChEBI181823_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.sdf

Formula	C₃₀H₄₆O₆
MW	502.69
InChIKey	JQKLZAQSMGFZSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	1.81
logP	3.7495
PSA	115.06
MR	140.965
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.54936
PM7_Total_Energy_ev	-6077.50213
PM7_Electronic_Energy_ev	-66616.57054
PM7_Dipole_Debye	5.39801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	472.43
PM7_COSMO_Volue_cubic_ang	647.39
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.865
PM7_Global_Hardness_ev	4.9325
PM7_Global_Softness_ev	0.20273694880892043
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.233125
PM7_Electrophilicity_ev	1.8904655093765839
OPENEYE_Name	(2~{S},3~{S},8~{R},9~{R},10~{S},13~{R},14~{S},16~{R},17~{S})-2,3,16-trihydroxy-17-[(1~{S})-1-hydroxy-1,5-dimethyl-2-oxo-hex-5-enyl]-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)(C)O)C)C
Canonical_SMILES	CC(=C)CCC(=O)[C@]([C@@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@@H]2CC=C2[C@@H]1C[C@H](O)[C@H](C2(C)C)O)C)C)(O)C
InChI	1/C30H46O6/c1-16(2)9-12-22(33)30(8,36)24-20(32)14-27(5)21-11-10-17-18(13-19(31)25(35)26(17,3)4)29(21,7)23(34)15-28(24,27)6/h10,18-21,24-25,31-32,35-36H,1,9,11-15H2,2-8H3
InChI_3D	1S/C30H46O6/c1-16(2)9-12-22(33)30(8,36)24-20(32)14-27(5)21-11-10-17-18(13-19(31)25(35)26(17,3)4)29(21,7)23(34)15-28(24,27)6/h10,18-21,24-25,31-32,35-36H,1,9,11-15H2,2-8H3/t18-,19-,20+,21+,24+,25+,27-,28+,29-,30+/m0/s1
AuxInfo	1/0/N:4,21,22,23,26,25,24,27,28,1,7,29,9,10,8,5,2,11,14,15,12,6,3,13,16,17,20,19,18,30,33,34,32,31,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1;s3;;;s2s9;s7;;s9;s10s13;s14;s2s16;s3s11s12;s8s13;s10s12s19;s5;s17;s17;s18;s19;s20;;s5;s6s28;s6s13s27;d3;d6;s14;s15;s16;s30;s1;s4;s4;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;s29;s29;s33;s34;s35;s36;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.8709,7.7302,0;4.8113,7.3903,0;5.3388,4.437,0;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;5.5759,8.0347,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.9297,4.5571,0;4.9872,6.4058,0;5.163,5.4214,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;3.8096,3.148,0;2.6036,-.9989,0;3.4886,7.408,0;3.783,8.2224,0;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;5.2537,8.4171,0;5.8982,7.6524,0;5.9582,8.357,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.4949,6.3179,0;5.4794,6.4938,0;5.6552,5.5093,0;4.6708,5.3335,0;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.8975,2.6558,0;
Duplicates	ChEBI181823_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181823_s0.sdf