CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191421_s0 (105236)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey VFCVARJMDQZNKD-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 6.2906

PSA 77.76

MR 139.501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.71996

PM7_Total_Energy_ev -5487.98339

PM7_Electronic_Energy_ev -62138.81932

PM7_Dipole_Debye 4.53375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 426.2

PM7_COSMO_Volue_cubic_ang 634.66

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.1477798089791946

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

SMILES C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4C1)(C)C)O)C

Canonical_SMILES C[C@@H]([C@H]1C[C@H]([C@@]2([C@@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)CC/C=C(/C(=O)O)C

InChI 1/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+/t18-,22-,23-,24+,25-,28-,29+,30-/m1/s1

AuxInfo 1/1/N:27,21,25,26,22,24,23,28,29,5,1,8,2,10,11,9,12,30,6,4,3,14,13,15,16,7,20,17,19,18,33,34,31,32/E:(3,4)(33,34)/F:27,21,25,26,22,24,23,28,29,5,1,8,2,10,11,9,12,30,6,4,3,14,13,15,16,7,20,17,19,18,33,34,32,31/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s6;s1;s2;;s10;;s8;s12;s10;s12;s4s11s13;s3s16;s9s14s18;s13s15;s6;s17;s18;s19;s20;s20;;s5;s28;s14s27s29;d7;s7;s15;s16;s1;s2;s5;s8;s8;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;s29;s29;s30;s32;s33;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;.5285,7.2486,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.833,5.5435,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;-.4559,7.0728,0;.8684,8.1891,0;-1.7237,.3022,0;7.0915,1.5048,0;3.9075,-.2483,0;2.1634,2.7691,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.5462,8.5714,0;-2.0447,-.0811,0;7.3409,1.0715,0;

Duplicates ChEBI191421_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	VFCVARJMDQZNKD-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	6.2906
PSA	77.76
MR	139.501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.71996
PM7_Total_Energy_ev	-5487.98339
PM7_Electronic_Energy_ev	-62138.81932
PM7_Dipole_Debye	4.53375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	426.2
PM7_COSMO_Volue_cubic_ang	634.66
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.1477798089791946
OPENEYE_Name	(~{E},6~{R})-6-[(3~{S},5~{S},10~{S},13~{S},14~{R},15~{R},17~{R})-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)O)C)O)C)C)C4(CCC(C(C4C1)(C)C)O)C
Canonical_SMILES	C[C@@H]([C@H]1C[C@H]([C@@]2([C@@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)CC/C=C(/C(=O)O)C
InChI	1/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+/t18-,22-,23-,24+,25-,28-,29+,30-/m1/s1
AuxInfo	1/1/N:27,21,25,26,22,24,23,28,29,5,1,8,2,10,11,9,12,30,6,4,3,14,13,15,16,7,20,17,19,18,33,34,31,32/E:(3,4)(33,34)/F:27,21,25,26,22,24,23,28,29,5,1,8,2,10,11,9,12,30,6,4,3,14,13,15,16,7,20,17,19,18,33,34,32,31/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s6;s1;s2;;s10;;s8;s12;s10;s12;s4s11s13;s3s16;s9s14s18;s13s15;s6;s17;s18;s19;s20;s20;;s5;s28;s14s27s29;d7;s7;s15;s16;s1;s2;s5;s8;s8;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;s29;s29;s30;s32;s33;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;.5285,7.2486,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.833,5.5435,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;-.4559,7.0728,0;.8684,8.1891,0;-1.7237,.3022,0;7.0915,1.5048,0;3.9075,-.2483,0;2.1634,2.7691,0;2.3274,7.13,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;6.0908,1.0061,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.5462,8.5714,0;-2.0447,-.0811,0;7.3409,1.0715,0;
Duplicates	ChEBI191421_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191421_s0.sdf