CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182599_s0 (97644)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey RLTDMRMWVUCOAI-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 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 6.7244

PSA 74.6

MR 139.014

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.15633

PM7_Total_Energy_ev -5488.63738

PM7_Electronic_Energy_ev -57799.3748

PM7_Dipole_Debye 0.52761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 464.64

PM7_COSMO_Volue_cubic_ang 628.99

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.3133283777752984

OPENEYE_Name (~{E},6~{S})-7-hydroxy-2-methyl-6-[(5~{R},10~{R},13~{R},14~{S},17~{S})-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(CCC=C(C(=O)O)C)CO)C

Canonical_SMILES OC[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/C30H46O4/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/h8,20-21,24,31H,7,9-18H2,1-6H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/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/h8,20-21,24,31H,7,9-18H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24+,28+,29-,30-/m1/s1

AuxInfo 1/1/N:21,24,25,22,26,23,27,4,28,8,10,13,7,9,12,14,11,29,5,30,16,1,2,15,3,6,19,17,20,18,34,31,32,33/E:(2,3)(33,34)/F:21,24,25,22,26,23,27,4,28,8,10,13,7,9,12,14,11,29,5,30,16,1,2,15,3,6,19,17,20,18,34,31,33,32/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;s1;s2;s3;s8;s7;s9;;s13;s10;s13;s1s12s15;s2s14;s3s15;s11s16s18;s5;s17;s18;s19;s19;s20;s4;s27;;s16s28s29;d3;d6;s6;s29;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;;6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;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;5.2684,7.6238,0;2.6037,.5088,0;4.605,.5421,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.6201,5.655,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;6.7976,8.9128,0;7.9139,7.5884,0;2.8019,5.8952,0;6.8549,6.1295,0;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;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;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;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;8.2962,7.9107,0;2.3097,5.8073,0;

Duplicates ChEBI182599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	RLTDMRMWVUCOAI-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	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	6.7244
PSA	74.6
MR	139.014
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.15633
PM7_Total_Energy_ev	-5488.63738
PM7_Electronic_Energy_ev	-57799.3748
PM7_Dipole_Debye	0.52761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	464.64
PM7_COSMO_Volue_cubic_ang	628.99
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.3133283777752984
OPENEYE_Name	(~{E},6~{S})-7-hydroxy-2-methyl-6-[(5~{R},10~{R},13~{R},14~{S},17~{S})-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(CCC=C(C(=O)O)C)CO)C
Canonical_SMILES	OC[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/C30H46O4/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/h8,20-21,24,31H,7,9-18H2,1-6H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/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/h8,20-21,24,31H,7,9-18H2,1-6H3,(H,33,34)/b19-8+/t20-,21+,24+,28+,29-,30-/m1/s1
AuxInfo	1/1/N:21,24,25,22,26,23,27,4,28,8,10,13,7,9,12,14,11,29,5,30,16,1,2,15,3,6,19,17,20,18,34,31,32,33/E:(2,3)(33,34)/F:21,24,25,22,26,23,27,4,28,8,10,13,7,9,12,14,11,29,5,30,16,1,2,15,3,6,19,17,20,18,34,31,33,32/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;s1;s2;s3;s8;s7;s9;;s13;s10;s13;s1s12s15;s2s14;s3s15;s11s16s18;s5;s17;s18;s19;s19;s20;s4;s27;;s16s28s29;d3;d6;s6;s29;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;/rC:2.6012,1.5123,0;3.4759,1.0071,0;;6.3847,6.2994,0;6.2089,7.2839,0;6.9735,7.9283,0;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;5.2684,7.6238,0;2.6037,.5088,0;4.605,.5421,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.6201,5.655,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;6.7976,8.9128,0;7.9139,7.5884,0;2.8019,5.8952,0;6.8549,6.1295,0;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;5.4384,8.094,0;5.0984,7.1536,0;4.7982,7.7938,0;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;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;8.2962,7.9107,0;2.3097,5.8073,0;
Duplicates	ChEBI182599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182599_s0.sdf