CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193062_s0_p0 (2535524)

Formula C₄₃H₆₈N₂O₅S

MW 725.08

InChIKey YZFFUWVCULDQKR-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.2

logP 9.2424

PSA 104.32

MR 213.065

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.53205

PM7_Total_Energy_ev -8224.42327

PM7_Electronic_Energy_ev -105189.09296

PM7_Dipole_Debye 4.85235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev 0.547

PM7_COSMO_Area_square_ang 676.04

PM7_COSMO_Volue_cubic_ang 928.18

PM7_Electron_Affinity_ev -0.547

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 1.8570288724973656

OPENEYE_Name (1~{R})-4-[(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methoxy-cyclohex-3-ene-1-carboxylic acid

SMILES C1=C(CCC(C1)(C(=O)O)OC)C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCN7CCS(=O)(=O)CC7)C)C)C

Canonical_SMILES CO[C@@]1(CCC(=CC1)C1=CC[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)NCCN1CCS(=O)(=O)CC1)C)C)C(=O)O

InChI 1/C43H68N2O5S/c1-29(2)31-13-18-42(44-23-24-45-25-27-51(48,49)28-26-45)22-21-40(6)33(36(31)42)9-10-35-39(5)16-14-32(38(3,4)34(39)15-17-41(35,40)7)30-11-19-43(50-8,20-12-30)37(46)47/h11,14,31,33-36,44H,1,9-10,12-13,15-28H2,2-8H3,(H,46,47)/f/h46H

InChI_3D 1S/C43H68N2O5S/c1-29(2)31-13-18-42(44-23-24-45-25-27-51(48,49)28-26-45)22-21-40(6)33(36(31)42)9-10-35-39(5)16-14-32(38(3,4)34(39)15-17-41(35,40)7)30-11-19-43(50-8,20-12-30)37(46)47/h11,14,31,33-36,44H,1,9-10,12-13,15-28H2,2-8H3,(H,46,47)/t31-,33+,34-,35+,36-,39+,40+,41+,42+,43-/m0/s1

AuxInfo 1/1/N:5,35,36,37,38,39,40,41,13,14,1,10,12,2,15,9,16,18,8,11,17,19,43,42,20,21,22,23,6,3,24,4,25,26,27,28,7,29,31,32,33,34,30,45,44,46,49,47,48,50,51/E:(3,4)(25,26)(27,28)(46,47)(48,49)/F:5,35,36,37,38,39,40,41,13,14,1,10,12,2,15,9,16,18,8,11,17,19,43,42,20,21,22,23,6,3,24,4,25,26,27,28,7,29,31,32,33,34,30,45,44,49,46,47,48,50,51/E:(3,4)(25,26)(27,28)(48,49)/CRV:51.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s2;s3;s10;;;s13;;s15;;s12;s17;;;s20;s21;s6s12;s13;s15;s14;s24s25;s4s26;s7s8s11;s9s26s27;s17s25;s16s27s32;s18s19s28;s6;s29;s29;s31;s32;s33;;;s42;s20s21s42;s34s43;d7;;;s7;s30s41;s22s23d47d48;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s45;s49;/rC:3.2959,-13.8222,0;4.7328,-10.9086,0;4.1067,-13.2368,0;3.9238,-11.4964,0;5.277,-2.7629,0;5.3815,-3.7575,0;3.3354,-16.6851,0;3.401,-14.8219,0;4.6283,-9.9141,0;5.0214,-13.6409,0;5.1265,-14.6406,0;3.4657,-3.9201,0;4.3147,-6.9305,0;4.4192,-7.925,0;1.9921,-9.6884,0;1.8876,-8.6938,0;1.6786,-6.7048,0;2.4876,-4.128,0;1.574,-5.7103,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.9657,-4.7861,0;3.4011,-6.5238,0;2.9057,-10.0951,0;3.6102,-8.5128,0;3.2966,-5.5292,0;3.0102,-11.0896,0;4.3168,-15.2362,0;3.7147,-9.5073,0;2.5921,-7.1115,0;2.6966,-8.1061,0;2.383,-5.1225,0;6.295,-4.1642,0;2.7683,-12.0599,0;1.2645,-10.9676,0;2.8012,-9.1006,0;3.5057,-7.5183,0;1.0979,-7.3943,0;6.2988,-17.1426,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;.8675,-4.2475,0;3.772,-17.5847,0;.2232,2.2777,0;1.5118,2.2777,0;2.338,-16.6133,0;5.5781,-16.4493,0;.8675,1.5129,0;2.8395,-13.6182,0;5.1895,-11.112,0;5.6815,-2.4691,0;4.8202,-2.5596,0;2.9023,-14.7861,0;3.2781,-15.3066,0;4.7492,-9.4289,0;5.127,-9.9489,0;5.5202,-13.6753,0;5.1415,-13.1555,0;5.3475,-15.0891,0;5.6069,-14.5018,0;3.3112,-3.4445,0;3.9225,-3.7167,0;4.4356,-6.4453,0;4.8134,-6.9654,0;4.8998,-7.7872,0;4.6384,-8.3744,0;1.8712,-10.1735,0;1.4934,-9.6535,0;1.407,-8.8317,0;1.6684,-8.2444,0;1.5576,-7.1899,0;1.1798,-6.6699,0;1.9876,-4.128,0;2.4353,-3.6307,0;1.0934,-5.8481,0;1.3549,-5.2609,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.3003,-5.1577,0;2.9443,-6.3204,0;3.3625,-10.2985,0;4.067,-8.7162,0;3.7721,-5.6837,0;6.0917,-4.621,0;6.4984,-3.7074,0;6.7518,-4.3676,0;3.2534,-12.1809,0;2.2831,-11.939,0;2.6473,-12.5451,0;1.2296,-11.4663,0;1.2994,-10.4688,0;.7657,-10.9327,0;2.5978,-9.5574,0;3.0045,-8.6438,0;2.3444,-8.8972,0;3.709,-7.0615,0;3.3023,-7.9751,0;3.9624,-7.7216,0;1.3013,-6.9375,0;.8946,-7.851,0;.6412,-7.1909,0;5.9521,-17.5029,0;6.6454,-16.7822,0;6.6591,-17.4892,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;1.3675,-3.2475,0;.4345,-4.4975,0;2.0575,-17.0273,0;

Duplicates CHEMBL5193062_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.sdf

Formula	C₄₃H₆₈N₂O₅S
MW	725.08
InChIKey	YZFFUWVCULDQKR-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.2
logP	9.2424
PSA	104.32
MR	213.065
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.53205
PM7_Total_Energy_ev	-8224.42327
PM7_Electronic_Energy_ev	-105189.09296
PM7_Dipole_Debye	4.85235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	0.547
PM7_COSMO_Area_square_ang	676.04
PM7_COSMO_Volue_cubic_ang	928.18
PM7_Electron_Affinity_ev	-0.547
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	1.8570288724973656
OPENEYE_Name	(1~{R})-4-[(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-methoxy-cyclohex-3-ene-1-carboxylic acid
SMILES	C1=C(CCC(C1)(C(=O)O)OC)C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)NCCN7CCS(=O)(=O)CC7)C)C)C
Canonical_SMILES	CO[C@@]1(CCC(=CC1)C1=CC[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)NCCN1CCS(=O)(=O)CC1)C)C)C(=O)O
InChI	1/C43H68N2O5S/c1-29(2)31-13-18-42(44-23-24-45-25-27-51(48,49)28-26-45)22-21-40(6)33(36(31)42)9-10-35-39(5)16-14-32(38(3,4)34(39)15-17-41(35,40)7)30-11-19-43(50-8,20-12-30)37(46)47/h11,14,31,33-36,44H,1,9-10,12-13,15-28H2,2-8H3,(H,46,47)/f/h46H
InChI_3D	1S/C43H68N2O5S/c1-29(2)31-13-18-42(44-23-24-45-25-27-51(48,49)28-26-45)22-21-40(6)33(36(31)42)9-10-35-39(5)16-14-32(38(3,4)34(39)15-17-41(35,40)7)30-11-19-43(50-8,20-12-30)37(46)47/h11,14,31,33-36,44H,1,9-10,12-13,15-28H2,2-8H3,(H,46,47)/t31-,33+,34-,35+,36-,39+,40+,41+,42+,43-/m0/s1
AuxInfo	1/1/N:5,35,36,37,38,39,40,41,13,14,1,10,12,2,15,9,16,18,8,11,17,19,43,42,20,21,22,23,6,3,24,4,25,26,27,28,7,29,31,32,33,34,30,45,44,46,49,47,48,50,51/E:(3,4)(25,26)(27,28)(46,47)(48,49)/F:5,35,36,37,38,39,40,41,13,14,1,10,12,2,15,9,16,18,8,11,17,19,43,42,20,21,22,23,6,3,24,4,25,26,27,28,7,29,31,32,33,34,30,45,44,49,46,47,48,50,51/E:(3,4)(25,26)(27,28)(48,49)/CRV:51.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;;s1;s2;s3;s10;;;s13;;s15;;s12;s17;;;s20;s21;s6s12;s13;s15;s14;s24s25;s4s26;s7s8s11;s9s26s27;s17s25;s16s27s32;s18s19s28;s6;s29;s29;s31;s32;s33;;;s42;s20s21s42;s34s43;d7;;;s7;s30s41;s22s23d47d48;s1;s2;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s45;s49;/rC:3.2959,-13.8222,0;4.7328,-10.9086,0;4.1067,-13.2368,0;3.9238,-11.4964,0;5.277,-2.7629,0;5.3815,-3.7575,0;3.3354,-16.6851,0;3.401,-14.8219,0;4.6283,-9.9141,0;5.0214,-13.6409,0;5.1265,-14.6406,0;3.4657,-3.9201,0;4.3147,-6.9305,0;4.4192,-7.925,0;1.9921,-9.6884,0;1.8876,-8.6938,0;1.6786,-6.7048,0;2.4876,-4.128,0;1.574,-5.7103,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.9657,-4.7861,0;3.4011,-6.5238,0;2.9057,-10.0951,0;3.6102,-8.5128,0;3.2966,-5.5292,0;3.0102,-11.0896,0;4.3168,-15.2362,0;3.7147,-9.5073,0;2.5921,-7.1115,0;2.6966,-8.1061,0;2.383,-5.1225,0;6.295,-4.1642,0;2.7683,-12.0599,0;1.2645,-10.9676,0;2.8012,-9.1006,0;3.5057,-7.5183,0;1.0979,-7.3943,0;6.2988,-17.1426,0;.8675,-2.2475,0;.8675,-3.2475,0;.8675,-.4975,0;.8675,-4.2475,0;3.772,-17.5847,0;.2232,2.2777,0;1.5118,2.2777,0;2.338,-16.6133,0;5.5781,-16.4493,0;.8675,1.5129,0;2.8395,-13.6182,0;5.1895,-11.112,0;5.6815,-2.4691,0;4.8202,-2.5596,0;2.9023,-14.7861,0;3.2781,-15.3066,0;4.7492,-9.4289,0;5.127,-9.9489,0;5.5202,-13.6753,0;5.1415,-13.1555,0;5.3475,-15.0891,0;5.6069,-14.5018,0;3.3112,-3.4445,0;3.9225,-3.7167,0;4.4356,-6.4453,0;4.8134,-6.9654,0;4.8998,-7.7872,0;4.6384,-8.3744,0;1.8712,-10.1735,0;1.4934,-9.6535,0;1.407,-8.8317,0;1.6684,-8.2444,0;1.5576,-7.1899,0;1.1798,-6.6699,0;1.9876,-4.128,0;2.4353,-3.6307,0;1.0934,-5.8481,0;1.3549,-5.2609,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.3003,-5.1577,0;2.9443,-6.3204,0;3.3625,-10.2985,0;4.067,-8.7162,0;3.7721,-5.6837,0;6.0917,-4.621,0;6.4984,-3.7074,0;6.7518,-4.3676,0;3.2534,-12.1809,0;2.2831,-11.939,0;2.6473,-12.5451,0;1.2296,-11.4663,0;1.2994,-10.4688,0;.7657,-10.9327,0;2.5978,-9.5574,0;3.0045,-8.6438,0;2.3444,-8.8972,0;3.709,-7.0615,0;3.3023,-7.9751,0;3.9624,-7.7216,0;1.3013,-6.9375,0;.8946,-7.851,0;.6412,-7.1909,0;5.9521,-17.5029,0;6.6454,-16.7822,0;6.6591,-17.4892,0;1.3675,-2.2475,0;.3675,-2.2475,0;.3675,-3.2475,0;1.3675,-3.2475,0;.4345,-4.4975,0;2.0575,-17.0273,0;
Duplicates	CHEMBL5193062_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193062_s0_p0.sdf