CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191728_s0 (105488)

Formula C₃₀H₄₄O₄

MW 468.68

InChIKey CTZUXTNMDDRMNB-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 6.931

PSA 71.44

MR 138.052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.38012

PM7_Total_Energy_ev -5461.2502

PM7_Electronic_Energy_ev -57915.13575

PM7_Dipole_Debye 6.37196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 449.55

PM7_COSMO_Volue_cubic_ang 622.13

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.361408043380027

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

SMILES C12=C(CCC3C1(CCC(=O)C3(C)C)C)C4(CCC(C4(CC2)C)C(C=O)CCC=C(C(=O)O)C)C

Canonical_SMILES O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)C

InChI 1/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24-,28-,29+,30-/m0/s1

AuxInfo 1/1/N:22,25,26,23,27,24,28,4,29,9,11,14,8,10,13,15,12,5,6,30,17,1,2,16,3,7,20,18,21,19,32,31,33,34/E:(2,3)(33,34)/F:22,25,26,23,27,24,28,4,29,9,11,14,8,10,13,15,12,5,6,30,17,1,2,16,3,7,20,18,21,19,32,31,34,33/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;s6;s1;s2;s3;s9;s8;s10;;s14;s11;s14;s1s13s16;s2s15;s3s16;s12s17s19;s6;s18;s19;s20;s20;s21;s4;s28;s5s17s29;d3;d5;d7;s7;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;;2.6408,6.0864,0;5.3388,4.437,0;2.9807,7.0268,0;3.9651,7.2026,0;2.5967,2.5196,0;3.4748,.0023,0;0,1.0056,0;2.6037,-.4989,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.3362,7.7914,0;2.6037,.5088,0;4.605,.5421,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;-.8653,-.5013,0;6.2793,4.0971,0;4.305,8.1431,0;4.6096,6.438,0;2.1485,5.9984,0;5.2509,4.9292,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.1018,6.5259,0;

Duplicates ChEBI191728_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.sdf

Formula	C₃₀H₄₄O₄
MW	468.68
InChIKey	CTZUXTNMDDRMNB-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	6.931
PSA	71.44
MR	138.052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.38012
PM7_Total_Energy_ev	-5461.2502
PM7_Electronic_Energy_ev	-57915.13575
PM7_Dipole_Debye	6.37196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	449.55
PM7_COSMO_Volue_cubic_ang	622.13
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.361408043380027
OPENEYE_Name	(~{E},6~{R})-2-methyl-7-oxo-6-[(5~{R},10~{R},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILES	C12=C(CCC3C1(CCC(=O)C3(C)C)C)C4(CCC(C4(CC2)C)C(C=O)CCC=C(C(=O)O)C)C
Canonical_SMILES	O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)C
InChI	1/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24-,28-,29+,30-/m0/s1
AuxInfo	1/1/N:22,25,26,23,27,24,28,4,29,9,11,14,8,10,13,15,12,5,6,30,17,1,2,16,3,7,20,18,21,19,32,31,33,34/E:(2,3)(33,34)/F:22,25,26,23,27,24,28,4,29,9,11,14,8,10,13,15,12,5,6,30,17,1,2,16,3,7,20,18,21,19,32,31,34,33/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;w4;s6;s1;s2;s3;s9;s8;s10;;s14;s11;s14;s1s13s16;s2s15;s3s16;s12s17s19;s6;s18;s19;s20;s20;s21;s4;s28;s5s17s29;d3;d5;d7;s7;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;;2.6408,6.0864,0;5.3388,4.437,0;2.9807,7.0268,0;3.9651,7.2026,0;2.5967,2.5196,0;3.4748,.0023,0;0,1.0056,0;2.6037,-.4989,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.3362,7.7914,0;2.6037,.5088,0;4.605,.5421,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;-.8653,-.5013,0;6.2793,4.0971,0;4.305,8.1431,0;4.6096,6.438,0;2.1485,5.9984,0;5.2509,4.9292,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.1018,6.5259,0;
Duplicates	ChEBI191728_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191728_s0.sdf