CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110813_s0 (11707)

Formula C₄₂H₆₂O₄

MW 630.95

InChIKey HXZBONRUJDWJLS-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.46

logP 10.6869

PSA 63.6

MR 190.746

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.91198

PM7_Total_Energy_ev -7178.08677

PM7_Electronic_Energy_ev -87658.38345

PM7_Dipole_Debye 4.49112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 625.97

PM7_COSMO_Volue_cubic_ang 833.29

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.036

PM7_Global_Hardness_ev 4.518

PM7_Global_Softness_ev 0.2213368747233289

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.1295

PM7_Electrophilicity_ev 2.6279469898185037

OPENEYE_Name (1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(4-pentylbenzoyl)oxy-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1cc(ccc1C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)C(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C

InChI 1/C42H62O4/c1-9-10-11-12-28-13-15-29(16-14-28)36(43)46-34-21-22-39(6)32(38(34,4)5)20-23-41(8)33(39)18-17-31-35-30(27(2)3)19-24-42(35,37(44)45)26-25-40(31,41)7/h13-16,30-35H,2,9-12,17-26H2,1,3-8H3,(H,44,45)/f/h44H

InChI_3D 1S/C42H62O4/c1-9-10-11-12-28-13-15-29(16-14-28)36(43)46-34-21-22-39(6)32(38(34,4)5)20-23-41(8)33(39)18-17-31-35-30(27(2)3)19-24-42(35,37(44)45)26-25-40(31,41)7/h13-16,30-35H,2,9-12,17-26H2,1,3-8H3,(H,44,45)/t30-,31+,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1

AuxInfo 1/1/N:38,7,32,36,37,34,33,35,40,42,41,39,3,4,1,2,12,13,11,14,15,19,18,16,20,17,9,6,5,21,22,24,23,26,25,8,10,31,29,28,30,27,43,44,45,46/E:(4,5)(13,14)(15,16)(44,45)/F:38,7,32,36,37,34,33,35,40,42,41,39,3,4,1,2,12,13,11,14,15,19,18,16,20,17,9,6,5,21,22,24,23,26,25,8,10,31,29,28,30,27,43,45,44,46/E:(4,5)(13,14)(15,16)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;;;;s12;;;s11;;s14;s15;s17;s9s11;s12;s13;s14;s21s22;s15;s10s16s17s25;s20s22;s19s23s24;s18s23s28;s24s26;s9;s28;s29;s30;s31;s31;;s6;s38;s39;s40s41;d8;d10;s10;s8s26;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.3563,-7.5933,0;0,-1,0;-5.7135,-6.8273,0;-2.2253,-9.734,0;-4.2657,-8.0924,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-3.9901,-7.1312,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-6.0555,-5.8876,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.866,-1.5,0;-2.9447,-10.4286,0;-1.2641,-10.0096,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1853,-8.0632,0;-6.8487,-7.5065,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-3.9552,-6.6324,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;1.3584,-2.4132,0;-5.5857,-5.7166,0;-6.5254,-6.0586,0;-6.2265,-5.4177,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;-1.1431,-10.4948,0;

Duplicates CHEMBL110813_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.sdf

Formula	C₄₂H₆₂O₄
MW	630.95
InChIKey	HXZBONRUJDWJLS-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.46
logP	10.6869
PSA	63.6
MR	190.746
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.91198
PM7_Total_Energy_ev	-7178.08677
PM7_Electronic_Energy_ev	-87658.38345
PM7_Dipole_Debye	4.49112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	625.97
PM7_COSMO_Volue_cubic_ang	833.29
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.036
PM7_Global_Hardness_ev	4.518
PM7_Global_Softness_ev	0.2213368747233289
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.1295
PM7_Electrophilicity_ev	2.6279469898185037
OPENEYE_Name	(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(4-pentylbenzoyl)oxy-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1cc(ccc1C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)C(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C
InChI	1/C42H62O4/c1-9-10-11-12-28-13-15-29(16-14-28)36(43)46-34-21-22-39(6)32(38(34,4)5)20-23-41(8)33(39)18-17-31-35-30(27(2)3)19-24-42(35,37(44)45)26-25-40(31,41)7/h13-16,30-35H,2,9-12,17-26H2,1,3-8H3,(H,44,45)/f/h44H
InChI_3D	1S/C42H62O4/c1-9-10-11-12-28-13-15-29(16-14-28)36(43)46-34-21-22-39(6)32(38(34,4)5)20-23-41(8)33(39)18-17-31-35-30(27(2)3)19-24-42(35,37(44)45)26-25-40(31,41)7/h13-16,30-35H,2,9-12,17-26H2,1,3-8H3,(H,44,45)/t30-,31+,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1
AuxInfo	1/1/N:38,7,32,36,37,34,33,35,40,42,41,39,3,4,1,2,12,13,11,14,15,19,18,16,20,17,9,6,5,21,22,24,23,26,25,8,10,31,29,28,30,27,43,44,45,46/E:(4,5)(13,14)(15,16)(44,45)/F:38,7,32,36,37,34,33,35,40,42,41,39,3,4,1,2,12,13,11,14,15,19,18,16,20,17,9,6,5,21,22,24,23,26,25,8,10,31,29,28,30,27,43,45,44,46/E:(4,5)(13,14)(15,16)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d7;;;;s12;;;s11;;s14;s15;s17;s9s11;s12;s13;s14;s21s22;s15;s10s16s17s25;s20s22;s19s23s24;s18s23s28;s24s26;s9;s28;s29;s30;s31;s31;;s6;s38;s39;s40s41;d8;d10;s10;s8s26;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-6.3563,-7.5933,0;0,-1,0;-5.7135,-6.8273,0;-2.2253,-9.734,0;-4.2657,-8.0924,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-3.9901,-7.1312,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-6.0555,-5.8876,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-4,3.0104,0;0,3.0104,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.866,-1.5,0;-2.9447,-10.4286,0;-1.2641,-10.0096,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1853,-8.0632,0;-6.8487,-7.5065,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-3.9552,-6.6324,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;1.3584,-2.4132,0;-5.5857,-5.7166,0;-6.5254,-6.0586,0;-6.2265,-5.4177,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;-1.1431,-10.4948,0;
Duplicates	CHEMBL110813_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110813_s0.sdf