CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183521_s0 (98334)

Formula C₃₀H₄₂O₇

MW 514.66

InChIKey QECQJYAIIIIKJB-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.51

logP 4.0516

PSA 128.97

MR 140.575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.47719

PM7_Total_Energy_ev -6320.23986

PM7_Electronic_Energy_ev -65719.10027

PM7_Dipole_Debye 1.36531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 482.25

PM7_COSMO_Volue_cubic_ang 642.16

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 9.426

PM7_Global_Hardness_ev 4.713

PM7_Global_Softness_ev 0.21217907914279652

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.17825

PM7_Electrophilicity_ev 2.9879322087842137

OPENEYE_Name (~{E},2~{R})-6-[(3~{S},5~{S},7~{R},10~{S},13~{S},14~{R},17~{S})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-hept-5-enoic acid

SMILES C12=C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(CC2=O)C)C(=CC(=O)CC(C(=O)O)C)C)C

Canonical_SMILES O=C(C[C@H](C(=O)O)C)/C=C(/[C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C

InChI 1/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,19-,21-,22+,28+,29+,30+/m1/s1

AuxInfo 1/1/N:22,28,26,27,23,25,24,11,12,5,29,10,13,9,6,30,7,15,14,3,16,17,4,1,2,8,21,18,20,19,33,36,31,37,32,34,35/E:(3,4)(36,37)/F:22,28,26,27,23,25,24,11,12,5,29,10,13,9,6,30,7,15,14,3,16,17,4,1,2,8,21,18,20,19,33,36,31,37,32,35,34/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s5;;s3;s4;;s11;;s2s13;s6s10;s13;s11;s1s12s16;s2s4;s9s15s19;s16s17;s6;s18;s19;s20;s21;s21;;s7;s8s28s29;d3;d4;d7;d8;s8;s14;s17;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s35;s36;s37;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;6.8474,3.6172,0;5.8629,3.7927,0;7.4917,4.382,0;9.6361,5.0155,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;1.7371,0,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;5.5227,4.7331,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;10.4451,3.8555,0;8.4761,4.2065,0;9.4606,4.031,0;1.7301,3.0186,0;6.7977,.7981,0;7.1514,5.3224,0;10.5765,5.3557,0;8.8713,5.6597,0;4.0711,-1.643,0;-1.7237,.3022,0;7.0175,3.147,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;4.8965,3.4102,0;1.3044,.2505,0;-.1701,-.4702,0;5.0525,4.5629,0;5.9929,4.9032,0;5.3526,5.2032,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;8.3884,3.7143,0;8.5639,4.6987,0;9.3729,3.5387,0;8.9591,6.1519,0;4.5634,-1.7305,0;-2.0447,-.0811,0;

Duplicates ChEBI183521_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.sdf

Formula	C₃₀H₄₂O₇
MW	514.66
InChIKey	QECQJYAIIIIKJB-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.51
logP	4.0516
PSA	128.97
MR	140.575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.47719
PM7_Total_Energy_ev	-6320.23986
PM7_Electronic_Energy_ev	-65719.10027
PM7_Dipole_Debye	1.36531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	482.25
PM7_COSMO_Volue_cubic_ang	642.16
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	9.426
PM7_Global_Hardness_ev	4.713
PM7_Global_Softness_ev	0.21217907914279652
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.17825
PM7_Electrophilicity_ev	2.9879322087842137
OPENEYE_Name	(~{E},2~{R})-6-[(3~{S},5~{S},7~{R},10~{S},13~{S},14~{R},17~{S})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-hept-5-enoic acid
SMILES	C12=C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(CC2=O)C)C(=CC(=O)CC(C(=O)O)C)C)C
Canonical_SMILES	O=C(C[C@H](C(=O)O)C)/C=C(/[C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
InChI	1/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,19-,21-,22+,28+,29+,30+/m1/s1
AuxInfo	1/1/N:22,28,26,27,23,25,24,11,12,5,29,10,13,9,6,30,7,15,14,3,16,17,4,1,2,8,21,18,20,19,33,36,31,37,32,34,35/E:(3,4)(36,37)/F:22,28,26,27,23,25,24,11,12,5,29,10,13,9,6,30,7,15,14,3,16,17,4,1,2,8,21,18,20,19,33,36,31,37,32,35,34/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s5;;s3;s4;;s11;;s2s13;s6s10;s13;s11;s1s12s16;s2s4;s9s15s19;s16s17;s6;s18;s19;s20;s21;s21;;s7;s8s28s29;d3;d4;d7;d8;s8;s14;s17;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s35;s36;s37;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;6.8474,3.6172,0;5.8629,3.7927,0;7.4917,4.382,0;9.6361,5.0155,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;1.7371,0,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;5.5227,4.7331,0;3.246,1.8898,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;10.4451,3.8555,0;8.4761,4.2065,0;9.4606,4.031,0;1.7301,3.0186,0;6.7977,.7981,0;7.1514,5.3224,0;10.5765,5.3557,0;8.8713,5.6597,0;4.0711,-1.643,0;-1.7237,.3022,0;7.0175,3.147,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;4.8965,3.4102,0;1.3044,.2505,0;-.1701,-.4702,0;5.0525,4.5629,0;5.9929,4.9032,0;5.3526,5.2032,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;10.5328,4.3477,0;10.3573,3.3632,0;10.9373,3.7677,0;8.3884,3.7143,0;8.5639,4.6987,0;9.3729,3.5387,0;8.9591,6.1519,0;4.5634,-1.7305,0;-2.0447,-.0811,0;
Duplicates	ChEBI183521_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183521_s0.sdf