CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191779 (105533)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey ASOUKQDZWGOCBR-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 7.4936

PSA 74.6

MR 139.164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.06599

PM7_Total_Energy_ev -5488.85742

PM7_Electronic_Energy_ev -59895.76284

PM7_Dipole_Debye 4.15734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 452.11

PM7_COSMO_Volue_cubic_ang 621.27

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 10.071

PM7_Global_Hardness_ev 5.0355

PM7_Global_Softness_ev 0.1985900109224506

PM7_Chemical_Potential_ev -4.1245

PM7_Electronigativity_ev 4.1245

PM7_Back_Donation_Energy_ev -1.258875

PM7_Electrophilicity_ev 1.6891570102273856

OPENEYE_Name (3~{S},4~{a}~{R},6~{a}~{R},7~{S},8~{S},10~{a}~{R},10~{b}~{S},12~{a}~{S})-7-(2-carboxyethyl)-8-isopropenyl-3,7,10~{a},10~{b},12~{a}-pentamethyl-2,4,4~{a},6,6~{a},8,9,10,11,12-decahydro-1~{H}-chrysene-3-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC(C(C4C1)(C)CCC(=O)O)C(=C)C)C)C)C)(C(=O)O)C

Canonical_SMILES OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C

InChI 1/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:3,23,26,25,28,24,27,1,7,8,29,30,11,13,10,12,9,14,4,16,2,15,17,6,5,20,19,22,18,21,32,34,31,33/E:(31,32)(33,34)/F:3,23,26,25,28,24,27,1,7,8,29,30,11,13,10,12,9,14,4,16,2,15,17,6,5,20,19,22,18,21,34,32,33,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;;;s8;s9;s10;;s2s14;s4s8;s7;s2s9;s5s10s14;s12s13s15;s11s17s18;s16s17;s4;s18;s19;s20;s21;s22;s6;s22s29;d5;d6;s5;s6;s1;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;/rC:2.6175,2.5304,0;2.6265,1.5291,0;8.4574,3.0413,0;7.8213,2.2697,0;-1.7221,.7126,0;7.6098,5.9443,0;3.4803,3.0415,0;6.1038,1.5495,0;3.5115,.0098,0;;5.2358,1.0428,0;2.6335,-.4996,0;.8777,-.5071,0;.8755,1.5228,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3609,2.5455,0;3.5013,1.0306,0;.0014,1.016,0;1.755,.0051,0;4.3646,1.54,0;5.2235,3.0515,0;8.1714,1.333,0;3.4937,2.0306,0;-.5984,2.66,0;.8875,.5026,0;5.2284,2.0438,0;4.0884,4.3834,0;6.9735,5.1729,0;6.3371,4.4015,0;-2.3647,1.4789,0;8.596,5.7789,0;-2.0644,-.2269,0;7.2599,6.8811,0;2.182,2.776,0;8.9506,2.9588,0;8.2823,3.5097,0;3.1547,3.421,0;3.7975,3.428,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1002,0;3.6847,-.4592,0;-.1713,-.4697,0;-.4923,.0873,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;1.2003,-.8891,0;.5568,-.8906,0;.5531,1.905,0;1.1956,1.9069,0;2.1877,.7716,0;6.2621,3.03,0;4.3565,3.0455,0;8.6398,1.5081,0;7.7031,1.158,0;8.3465,.8647,0;2.9938,2.0268,0;3.49,2.5306,0;3.9937,2.0344,0;-.1287,2.8314,0;-1.0681,2.4886,0;-.7698,3.1297,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;3.7079,4.0591,0;3.7641,4.764,0;4.469,4.7078,0;7.3592,4.8547,0;6.5878,5.491,0;5.9514,4.7196,0;6.7228,4.0833,0;-2.5568,-.3136,0;7.5781,7.2668,0;

Duplicates ChEBI191779

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	ASOUKQDZWGOCBR-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	7.4936
PSA	74.6
MR	139.164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.06599
PM7_Total_Energy_ev	-5488.85742
PM7_Electronic_Energy_ev	-59895.76284
PM7_Dipole_Debye	4.15734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	452.11
PM7_COSMO_Volue_cubic_ang	621.27
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	10.071
PM7_Global_Hardness_ev	5.0355
PM7_Global_Softness_ev	0.1985900109224506
PM7_Chemical_Potential_ev	-4.1245
PM7_Electronigativity_ev	4.1245
PM7_Back_Donation_Energy_ev	-1.258875
PM7_Electrophilicity_ev	1.6891570102273856
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},7~{S},8~{S},10~{a}~{R},10~{b}~{S},12~{a}~{S})-7-(2-carboxyethyl)-8-isopropenyl-3,7,10~{a},10~{b},12~{a}-pentamethyl-2,4,4~{a},6,6~{a},8,9,10,11,12-decahydro-1~{H}-chrysene-3-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC(C(C4C1)(C)CCC(=O)O)C(=C)C)C)C)C)(C(=O)O)C
Canonical_SMILES	OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C
InChI	1/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:3,23,26,25,28,24,27,1,7,8,29,30,11,13,10,12,9,14,4,16,2,15,17,6,5,20,19,22,18,21,32,34,31,33/E:(31,32)(33,34)/F:3,23,26,25,28,24,27,1,7,8,29,30,11,13,10,12,9,14,4,16,2,15,17,6,5,20,19,22,18,21,34,32,33,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;;;s8;s9;s10;;s2s14;s4s8;s7;s2s9;s5s10s14;s12s13s15;s11s17s18;s16s17;s4;s18;s19;s20;s21;s22;s6;s22s29;d5;d6;s5;s6;s1;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;/rC:2.6175,2.5304,0;2.6265,1.5291,0;8.4574,3.0413,0;7.8213,2.2697,0;-1.7221,.7126,0;7.6098,5.9443,0;3.4803,3.0415,0;6.1038,1.5495,0;3.5115,.0098,0;;5.2358,1.0428,0;2.6335,-.4996,0;.8777,-.5071,0;.8755,1.5228,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3609,2.5455,0;3.5013,1.0306,0;.0014,1.016,0;1.755,.0051,0;4.3646,1.54,0;5.2235,3.0515,0;8.1714,1.333,0;3.4937,2.0306,0;-.5984,2.66,0;.8875,.5026,0;5.2284,2.0438,0;4.0884,4.3834,0;6.9735,5.1729,0;6.3371,4.4015,0;-2.3647,1.4789,0;8.596,5.7789,0;-2.0644,-.2269,0;7.2599,6.8811,0;2.182,2.776,0;8.9506,2.9588,0;8.2823,3.5097,0;3.1547,3.421,0;3.7975,3.428,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1002,0;3.6847,-.4592,0;-.1713,-.4697,0;-.4923,.0873,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;1.2003,-.8891,0;.5568,-.8906,0;.5531,1.905,0;1.1956,1.9069,0;2.1877,.7716,0;6.2621,3.03,0;4.3565,3.0455,0;8.6398,1.5081,0;7.7031,1.158,0;8.3465,.8647,0;2.9938,2.0268,0;3.49,2.5306,0;3.9937,2.0344,0;-.1287,2.8314,0;-1.0681,2.4886,0;-.7698,3.1297,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;3.7079,4.0591,0;3.7641,4.764,0;4.469,4.7078,0;7.3592,4.8547,0;6.5878,5.491,0;5.9514,4.7196,0;6.7228,4.0833,0;-2.5568,-.3136,0;7.5781,7.2668,0;
Duplicates	ChEBI191779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191779.sdf