CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188956 (2530972)

Formula C₃₃H₄₅NO₄

MW 519.72

InChIKey PKNCMCQMWPRYAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 5.5995

PSA 77.84

MR 156.913

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.75723

PM7_Total_Energy_ev -6028.31894

PM7_Electronic_Energy_ev -65873.70357

PM7_Dipole_Debye 7.8508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.654

PM7_COSMO_Area_square_ang 508.4

PM7_COSMO_Volue_cubic_ang 670.19

PM7_Electron_Affinity_ev 0.654

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 2.83127221438646

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(piperidine-1-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N5CCCCC5

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N1CCCCC1)/C3

InChI 1/C33H45NO4/c1-6-31(4)20-26(35)32(5)21(2)14-15-33(22(3)29(31)37)19-25(27(36)28(32)33)18-23-10-12-24(13-11-23)30(38)34-16-8-7-9-17-34/h6,10-13,18,21-22,26,28-29,35,37H,1,7-9,14-17,19-20H2,2-5H3

InChI_3D 1S/C33H45NO4/c1-6-31(4)20-26(35)32(5)21(2)14-15-33(22(3)29(31)37)19-25(27(36)28(32)33)18-23-10-12-24(13-11-23)30(38)34-16-8-7-9-17-34/h6,10-13,18,21-22,26,28-29,35,37H,1,7-9,14-17,19-20H2,2-5H3/b25-18+/t21-,22+,26-,28+,29+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:9,30,31,32,33,11,14,15,16,1,2,3,4,17,18,20,21,10,13,19,23,24,5,6,7,25,8,22,26,12,27,29,28,34,37,35,38,36/E:(8,9)(10,11)(12,13)(16,17)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;s14;;s17;;s15;s16;s8;s17;;s19;s24;s11s19s26;s13s18s22s24;s22s23s25;s23;s24;s27;s29;s12s20s21;d8;d12;s25;s26;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;s38;/rC:3.2595,3.8906,0;2.392,5.3931,0;2.389,3.388,0;1.5215,4.8905,0;3.2566,4.8906,0;1.5155,3.8854,0;4.7721,6.7656,0;5.6241,7.3847,0;3.2481,13.1767,0;4.7721,5.7656,0;4.0584,12.5906,0;0,3.0104,0;3.9203,7.3846,0;;-.8675,.4975,0;.8675,.4975,0;4.2783,10.177,0;3.7493,9.261,0;4.9227,11.0193,0;-.8675,1.5027,0;.8675,1.5027,0;5.2985,8.3861,0;5.3308,10.1743,0;3.4163,8.9449,0;5.7826,10.3976,0;3.2521,9.9892,0;3.8792,10.8498,0;4.2455,8.3861,0;5.8277,9.302,0;6.978,10.765,0;1.674,9.1087,0;2.9454,11.2078,0;6.7987,9.0629,0;0,2.0104,0;6.5752,7.0758,0;-.866,3.5104,0;6.4699,12.007,0;2.1526,11.3507,0;3.6929,3.6412,0;2.3927,5.8931,0;2.3905,2.888,0;1.0892,5.1418,0;3.2993,13.674,0;2.7918,12.9723,0;5.2052,5.5156,0;4.5147,12.795,0;3.4635,7.5879,0;3.6703,6.9516,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.366,10.6692,0;3.8087,10.3485,0;3.3671,9.5835,0;3.3646,8.9416,0;5.3104,11.335,0;4.7178,11.4753,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.0486,8.8191,0;5.2457,10.667,0;3.248,8.4741,0;6.2744,10.3075,0;2.7951,9.7864,0;7.1468,10.2944,0;6.8092,11.2357,0;7.4487,10.9338,0;1.7208,9.6065,0;1.6272,8.6109,0;1.1762,9.1555,0;3.1244,11.6747,0;2.7664,10.741,0;2.4786,11.3868,0;6.6791,8.5774,0;6.9182,9.5484,0;7.2842,8.9434,0;6.1699,12.407,0;1.6586,11.2731,0;

Duplicates CHEMBL5188956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.sdf

Formula	C₃₃H₄₅NO₄
MW	519.72
InChIKey	PKNCMCQMWPRYAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	5.5995
PSA	77.84
MR	156.913
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.75723
PM7_Total_Energy_ev	-6028.31894
PM7_Electronic_Energy_ev	-65873.70357
PM7_Dipole_Debye	7.8508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.654
PM7_COSMO_Area_square_ang	508.4
PM7_COSMO_Volue_cubic_ang	670.19
PM7_Electron_Affinity_ev	0.654
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	2.83127221438646
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(piperidine-1-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N5CCCCC5
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N1CCCCC1)/C3
InChI	1/C33H45NO4/c1-6-31(4)20-26(35)32(5)21(2)14-15-33(22(3)29(31)37)19-25(27(36)28(32)33)18-23-10-12-24(13-11-23)30(38)34-16-8-7-9-17-34/h6,10-13,18,21-22,26,28-29,35,37H,1,7-9,14-17,19-20H2,2-5H3
InChI_3D	1S/C33H45NO4/c1-6-31(4)20-26(35)32(5)21(2)14-15-33(22(3)29(31)37)19-25(27(36)28(32)33)18-23-10-12-24(13-11-23)30(38)34-16-8-7-9-17-34/h6,10-13,18,21-22,26,28-29,35,37H,1,7-9,14-17,19-20H2,2-5H3/b25-18+/t21-,22+,26-,28+,29+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:9,30,31,32,33,11,14,15,16,1,2,3,4,17,18,20,21,10,13,19,23,24,5,6,7,25,8,22,26,12,27,29,28,34,37,35,38,36/E:(8,9)(10,11)(12,13)(16,17)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;s14;;s17;;s15;s16;s8;s17;;s19;s24;s11s19s26;s13s18s22s24;s22s23s25;s23;s24;s27;s29;s12s20s21;d8;d12;s25;s26;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;s38;/rC:3.2595,3.8906,0;2.392,5.3931,0;2.389,3.388,0;1.5215,4.8905,0;3.2566,4.8906,0;1.5155,3.8854,0;4.7721,6.7656,0;5.6241,7.3847,0;3.2481,13.1767,0;4.7721,5.7656,0;4.0584,12.5906,0;0,3.0104,0;3.9203,7.3846,0;;-.8675,.4975,0;.8675,.4975,0;4.2783,10.177,0;3.7493,9.261,0;4.9227,11.0193,0;-.8675,1.5027,0;.8675,1.5027,0;5.2985,8.3861,0;5.3308,10.1743,0;3.4163,8.9449,0;5.7826,10.3976,0;3.2521,9.9892,0;3.8792,10.8498,0;4.2455,8.3861,0;5.8277,9.302,0;6.978,10.765,0;1.674,9.1087,0;2.9454,11.2078,0;6.7987,9.0629,0;0,2.0104,0;6.5752,7.0758,0;-.866,3.5104,0;6.4699,12.007,0;2.1526,11.3507,0;3.6929,3.6412,0;2.3927,5.8931,0;2.3905,2.888,0;1.0892,5.1418,0;3.2993,13.674,0;2.7918,12.9723,0;5.2052,5.5156,0;4.5147,12.795,0;3.4635,7.5879,0;3.6703,6.9516,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.366,10.6692,0;3.8087,10.3485,0;3.3671,9.5835,0;3.3646,8.9416,0;5.3104,11.335,0;4.7178,11.4753,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.0486,8.8191,0;5.2457,10.667,0;3.248,8.4741,0;6.2744,10.3075,0;2.7951,9.7864,0;7.1468,10.2944,0;6.8092,11.2357,0;7.4487,10.9338,0;1.7208,9.6065,0;1.6272,8.6109,0;1.1762,9.1555,0;3.1244,11.6747,0;2.7664,10.741,0;2.4786,11.3868,0;6.6791,8.5774,0;6.9182,9.5484,0;7.2842,8.9434,0;6.1699,12.407,0;1.6586,11.2731,0;
Duplicates	CHEMBL5188956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188956.sdf