CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196010 (2538767)

Formula C₃₇H₄₄ClNO₇

MW 650.21

InChIKey UHWWOHUHKKMDGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 10

Number_Bonds 99

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 4.7766

PSA 127.7

MR 173.048

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.59045

PM7_Total_Energy_ev -7655.68234

PM7_Electronic_Energy_ev -92193.51976

PM7_Dipole_Debye 3.27918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 543.15

PM7_COSMO_Volue_cubic_ang 752.39

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 2.494900101291466

OPENEYE_Name (1~{R},2~{S},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-21-chloro-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol

SMILES c1c2c3c4c(c1Cl)CC(=C)C5C4(C(C5)C(OC6c3c([nH]2)C7(C6(CCC8(C7(CCC9C81C(O1)C(C(O9)C(=C)C)O)C)O)O)C)(C)C)O

Canonical_SMILES CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@H]1O)O4)(O)CC[C@@]1([C@]3(C)c2[nH]c3c4c2[C@H]1OC(C)(C)[C@@H]1[C@]2(c4c(c(c3)Cl)CC(=C)[C@H]2C1)O)O)C

InChI 1/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3

InChI_3D 1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:11,33,10,36,37,35,34,14,15,16,17,13,18,1,12,9,5,20,7,6,22,23,2,4,3,25,21,8,19,24,32,28,27,30,31,26,29,46,38,42,44,45,43,40,39,41/E:(4,5)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d1s2;s1d5;d4;;d9;;d11;s5s9;;s14;;s16;;s4;s9s18;s12;s18;s14;;s21s24;s3s20s22;s8;s15s27;s23s24;s16s19s27;s17s28s29;s22;s12;s27;s28;s32;s32;s6s8;s19s32;s21s23;s24s29;s25;s26;s30;s31;s7;s1;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s42;s43;s44;s45;/rC:;0,1.7321,0;1,1.7321,0;-.9142,2.5981,0;1.5,.866,0;-.5,.866,0;1,0,0;-1.8653,2.2891,0;3,1.732,0;4,1.732,0;-9.1875,3.8895,0;-8.2887,3.4511,0;2.5,.866,0;-5.0299,2.4981,0;-4.0354,2.3936,0;-2.272,4.8206,0;-3.2665,4.9252,0;2.5,3.5981,0;-.9142,3.5981,0;2.5,2.5981,0;-6.8379,4.4297,0;1.5,3.5981,0;-5.4366,3.4117,0;-5.2556,5.1342,0;-6.2501,5.2388,0;1.5,2.5981,0;-2.4531,3.0981,0;-3.4476,3.2026,0;-4.8488,4.2207,0;-1.8653,3.9071,0;-3.8543,4.1162,0;.7929,4.3052,0;-8.2189,2.4536,0;-2.8598,4.0116,0;-4.4421,3.3071,0;.34,5.9956,0;1.6589,4.8052,0;-1.8653,1.2891,0;-.2071,4.3052,0;-6.4311,3.5162,0;-4.261,5.0297,0;-7.823,6.0059,0;.5761,2.9808,0;-1.5563,2.956,0;-4.5661,5.7149,0;1.5,-.866,0;-.25,-.433,0;4.25,2.1651,0;4.25,1.299,0;-9.602,3.6099,0;-9.2224,4.3883,0;2.9698,.695,0;2.4132,.3736,0;-4.995,1.9993,0;-5.515,2.3772,0;-3.586,2.1744,0;-4.1732,1.913,0;-2.3069,5.3194,0;-1.7869,4.9416,0;-3.7159,5.1444,0;-3.1287,5.4058,0;2.5,4.0981,0;3,3.5981,0;-.4523,3.4067,0;2.983,2.7275,0;-7.1852,4.7894,0;1.0381,3.4067,0;-5.64,3.8684,0;-5.2033,5.6315,0;-6.1123,5.7194,0;-8.7177,2.4187,0;-7.7202,2.4885,0;-8.1841,1.9548,0;-3.3166,3.8083,0;-2.403,4.215,0;-3.0632,4.4684,0;-4.4944,2.8099,0;-4.3898,3.8044,0;-4.9394,3.3594,0;.8229,6.125,0;-.143,5.8661,0;.2106,6.4785,0;1.4089,5.2382,0;1.9089,4.3722,0;2.0919,5.0552,0;-2.2698,.9952,0;-7.8579,6.5047,0;.1794,2.6764,0;-1.8908,2.5845,0;-4.2722,6.1194,0;

Duplicates CHEMBL5196010

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.sdf

Formula	C₃₇H₄₄ClNO₇
MW	650.21
InChIKey	UHWWOHUHKKMDGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	10
Number_Bonds	99
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	4.7766
PSA	127.7
MR	173.048
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.59045
PM7_Total_Energy_ev	-7655.68234
PM7_Electronic_Energy_ev	-92193.51976
PM7_Dipole_Debye	3.27918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	543.15
PM7_COSMO_Volue_cubic_ang	752.39
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	2.494900101291466
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-21-chloro-10-isopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol
SMILES	c1c2c3c4c(c1Cl)CC(=C)C5C4(C(C5)C(OC6c3c([nH]2)C7(C6(CCC8(C7(CCC9C81C(O1)C(C(O9)C(=C)C)O)C)O)O)C)(C)C)O
Canonical_SMILES	CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@H]1O)O4)(O)CC[C@@]1([C@]3(C)c2[nH]c3c4c2[C@H]1OC(C)(C)[C@@H]1[C@]2(c4c(c(c3)Cl)CC(=C)[C@H]2C1)O)O)C
InChI	1/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3
InChI_3D	1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30-,32-,33-,34-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:11,33,10,36,37,35,34,14,15,16,17,13,18,1,12,9,5,20,7,6,22,23,2,4,3,25,21,8,19,24,32,28,27,30,31,26,29,46,38,42,44,45,43,40,39,41/E:(4,5)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d1s2;s1d5;d4;;d9;;d11;s5s9;;s14;;s16;;s4;s9s18;s12;s18;s14;;s21s24;s3s20s22;s8;s15s27;s23s24;s16s19s27;s17s28s29;s22;s12;s27;s28;s32;s32;s6s8;s19s32;s21s23;s24s29;s25;s26;s30;s31;s7;s1;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s42;s43;s44;s45;/rC:;0,1.7321,0;1,1.7321,0;-.9142,2.5981,0;1.5,.866,0;-.5,.866,0;1,0,0;-1.8653,2.2891,0;3,1.732,0;4,1.732,0;-9.1875,3.8895,0;-8.2887,3.4511,0;2.5,.866,0;-5.0299,2.4981,0;-4.0354,2.3936,0;-2.272,4.8206,0;-3.2665,4.9252,0;2.5,3.5981,0;-.9142,3.5981,0;2.5,2.5981,0;-6.8379,4.4297,0;1.5,3.5981,0;-5.4366,3.4117,0;-5.2556,5.1342,0;-6.2501,5.2388,0;1.5,2.5981,0;-2.4531,3.0981,0;-3.4476,3.2026,0;-4.8488,4.2207,0;-1.8653,3.9071,0;-3.8543,4.1162,0;.7929,4.3052,0;-8.2189,2.4536,0;-2.8598,4.0116,0;-4.4421,3.3071,0;.34,5.9956,0;1.6589,4.8052,0;-1.8653,1.2891,0;-.2071,4.3052,0;-6.4311,3.5162,0;-4.261,5.0297,0;-7.823,6.0059,0;.5761,2.9808,0;-1.5563,2.956,0;-4.5661,5.7149,0;1.5,-.866,0;-.25,-.433,0;4.25,2.1651,0;4.25,1.299,0;-9.602,3.6099,0;-9.2224,4.3883,0;2.9698,.695,0;2.4132,.3736,0;-4.995,1.9993,0;-5.515,2.3772,0;-3.586,2.1744,0;-4.1732,1.913,0;-2.3069,5.3194,0;-1.7869,4.9416,0;-3.7159,5.1444,0;-3.1287,5.4058,0;2.5,4.0981,0;3,3.5981,0;-.4523,3.4067,0;2.983,2.7275,0;-7.1852,4.7894,0;1.0381,3.4067,0;-5.64,3.8684,0;-5.2033,5.6315,0;-6.1123,5.7194,0;-8.7177,2.4187,0;-7.7202,2.4885,0;-8.1841,1.9548,0;-3.3166,3.8083,0;-2.403,4.215,0;-3.0632,4.4684,0;-4.4944,2.8099,0;-4.3898,3.8044,0;-4.9394,3.3594,0;.8229,6.125,0;-.143,5.8661,0;.2106,6.4785,0;1.4089,5.2382,0;1.9089,4.3722,0;2.0919,5.0552,0;-2.2698,.9952,0;-7.8579,6.5047,0;.1794,2.6764,0;-1.8908,2.5845,0;-4.2722,6.1194,0;
Duplicates	CHEMBL5196010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196010.sdf