CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192024 (105723)

Formula C₃₀H₄₂O₇

MW 514.66

InChIKey PRJBNEAPLDQWLQ-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 1.98

logP 4.0516

PSA 128.97

MR 140.575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.1085

PM7_Total_Energy_ev -6319.74582

PM7_Electronic_Energy_ev -65651.5423

PM7_Dipole_Debye 4.45987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 481.53

PM7_COSMO_Volue_cubic_ang 642.91

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 3.2609180327868854

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

SMILES C12=C(C(=O)CC3(C1(C(=O)CC3C(C)CC(C=C(C(=O)O)C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C

Canonical_SMILES O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=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/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(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/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,22+,28+,29-,30+/m1/s1

AuxInfo 1/1/N:27,21,25,26,23,24,22,12,13,28,6,11,9,10,30,7,29,15,3,4,14,16,5,2,1,8,20,18,19,17,37,31,32,36,33,34,35/E:(3,4)(36,37)/F:27,21,25,26,23,24,22,12,13,28,6,11,9,10,30,7,29,15,3,4,14,16,5,2,1,8,20,18,19,17,37,31,32,36,33,35,34/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s4;s5;;s12;s9;s11;s12;s1s5;s2s13s14;s10s15s17;s14s16;s7;s17;s18;s19;s20;s20;;;s6s28;s15s27s28;d3;d4;d5;d8;s8;s16;s29;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s30;s35;s36;s37;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;1.4775,4.7789,0;-.1514,5.3677,0;-1.7237,.3022,0;3.5665,6.5397,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;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;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;-.3213,4.8975,0;-2.0447,-.0811,0;3.4786,7.0319,0;

Duplicates ChEBI192024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.sdf

Formula	C₃₀H₄₂O₇
MW	514.66
InChIKey	PRJBNEAPLDQWLQ-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	1.98
logP	4.0516
PSA	128.97
MR	140.575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.1085
PM7_Total_Energy_ev	-6319.74582
PM7_Electronic_Energy_ev	-65651.5423
PM7_Dipole_Debye	4.45987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	481.53
PM7_COSMO_Volue_cubic_ang	642.91
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	3.2609180327868854
OPENEYE_Name	(~{E},4~{S},6~{R})-4-hydroxy-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C12=C(C(=O)CC3(C1(C(=O)CC3C(C)CC(C=C(C(=O)O)C)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C
Canonical_SMILES	O[C@H](/C=C(/C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=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/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(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/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,22+,28+,29-,30+/m1/s1
AuxInfo	1/1/N:27,21,25,26,23,24,22,12,13,28,6,11,9,10,30,7,29,15,3,4,14,16,5,2,1,8,20,18,19,17,37,31,32,36,33,34,35/E:(3,4)(36,37)/F:27,21,25,26,23,24,22,12,13,28,6,11,9,10,30,7,29,15,3,4,14,16,5,2,1,8,20,18,19,17,37,31,32,36,33,35,34/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w6;s7;s3;s4;s5;;s12;s9;s11;s12;s1s5;s2s13s14;s10s15s17;s14s16;s7;s17;s18;s19;s20;s20;;;s6s28;s15s27s28;d3;d4;d5;d8;s8;s16;s29;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;s30;s35;s36;s37;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;4.605,.5421,0;3.246,1.8898,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;1.4775,4.7789,0;-.1514,5.3677,0;-1.7237,.3022,0;3.5665,6.5397,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;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;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.9933,2.3213,0;3.4986,1.4583,0;3.6775,2.1425,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;-.3213,4.8975,0;-2.0447,-.0811,0;3.4786,7.0319,0;
Duplicates	ChEBI192024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192024.sdf