CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187406_p0 (2529315)

Formula C₃₃H₄₆N₂O₄

MW 534.74

InChIKey SPVJGGGBBRFBSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 4.2989

PSA 81.08

MR 163.724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.61159

PM7_Total_Energy_ev -6227.44803

PM7_Electronic_Energy_ev -72070.01083

PM7_Dipole_Debye 6.59577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 492.61

PM7_COSMO_Volue_cubic_ang 690.05

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.6558834738109574

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-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES c1cc(cc(c1)C(=O)N2CCN(CC2)C)C=C3C(=O)C4C5(C3)CCC(C4(C(CC(C(C5C)O)(C=C)C)O)C)C

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/c1cccc(c1)C(=O)N1CCN(CC1)C)/C3

InChI 1/C33H46N2O4/c1-7-31(4)20-26(36)32(5)21(2)11-12-33(22(3)29(31)38)19-25(27(37)28(32)33)18-23-9-8-10-24(17-23)30(39)35-15-13-34(6)14-16-35/h7-10,17-18,21-22,26,28-29,36,38H,1,11-16,19-20H2,2-6H3

InChI_3D 1S/C33H46N2O4/c1-7-31(4)20-26(36)32(5)21(2)11-12-33(22(3)29(31)38)19-25(27(37)28(32)33)18-23-9-8-10-24(17-23)30(39)35-15-13-34(6)14-16-35/h7-10,17-18,21-22,26,28-29,36,38H,1,11-16,19-20H2,2-6H3/b25-18+/t21-,22+,26-,28+,29+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:9,29,30,31,32,33,11,1,2,3,14,15,19,20,17,18,4,10,13,16,22,23,5,6,7,24,8,21,25,12,26,28,27,35,34,38,36,39,37/E:(13,14)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5w7;d9;s6;s7;;s14;;;;s17;s18;s8;s14;;s16;s23;s11s16s25;s13s15s21s23;s21s22s24;s22;s23;s26;s28;;s12s17s18;s19s20s33;d8;d12;s24;s25;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;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;/rC:-1.7426,-2.0028,0;-1.7397,-3.0028,0;-.8721,-1.5002,0;-.0046,-3.0027,0;-.8751,-3.5053,0;.0014,-1.9976,0;-.0112,-5.0066,0;.9515,-4.5797,0;4.7723,-9.5389,0;-.8765,-4.5053,0;4.6714,-8.544,0;.8674,-1.4976,0;.0974,-6.054,0;2.6931,-7.1439,0;1.6353,-7.1425,0;3.7449,-7.0085,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6548,-5.3634,0;3.2183,-6.2318,0;1.1949,-7.2722,0;3.6381,-5.9528,0;2.0163,-7.9377,0;3.0752,-7.8265,0;1.127,-6.2745,0;2.7126,-5.3646,0;4.5552,-5.1026,0;.4632,-8.8619,0;2.917,-8.8139,0;3.2023,-3.6845,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.1609,-3.6019,0;1.7334,-1.9976,0;5.3752,-6.1648,0;2.6431,-9.5716,0;-2.176,-1.7534,0;-2.1727,-3.2528,0;-.8735,-1.0002,0;.4277,-3.254,0;5.2283,-9.7439,0;4.3667,-9.8314,0;-1.3099,-4.7547,0;5.0769,-8.2516,0;.0443,-6.5512,0;-.4026,-6.0532,0;3.163,-7.3147,0;2.6061,-7.6362,0;1.7228,-7.6348,0;1.1661,-7.3153,0;4.2125,-6.8313,0;4.0368,-7.4144,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9043,-5.7967,0;3.602,-6.5524,0;.7031,-7.1818,0;3.8066,-5.482,0;1.6117,-8.2315,0;4.2325,-4.7206,0;4.8778,-5.4845,0;4.9371,-4.7799,0;.9174,-9.0709,0;.009,-8.6529,0;.2542,-9.3161,0;3.4107,-8.893,0;2.4233,-8.7348,0;2.8378,-9.3076,0;2.7223,-3.5446,0;3.6823,-3.8245,0;3.3422,-3.2045,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;5.5709,-6.6249,0;2.3284,-9.9601,0;

Duplicates CHEMBL5187406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.sdf

Formula	C₃₃H₄₆N₂O₄
MW	534.74
InChIKey	SPVJGGGBBRFBSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	4.2989
PSA	81.08
MR	163.724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.61159
PM7_Total_Energy_ev	-6227.44803
PM7_Electronic_Energy_ev	-72070.01083
PM7_Dipole_Debye	6.59577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	492.61
PM7_COSMO_Volue_cubic_ang	690.05
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.6558834738109574
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-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1cc(cc(c1)C(=O)N2CCN(CC2)C)C=C3C(=O)C4C5(C3)CCC(C4(C(CC(C(C5C)O)(C=C)C)O)C)C
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/c1cccc(c1)C(=O)N1CCN(CC1)C)/C3
InChI	1/C33H46N2O4/c1-7-31(4)20-26(36)32(5)21(2)11-12-33(22(3)29(31)38)19-25(27(37)28(32)33)18-23-9-8-10-24(17-23)30(39)35-15-13-34(6)14-16-35/h7-10,17-18,21-22,26,28-29,36,38H,1,11-16,19-20H2,2-6H3
InChI_3D	1S/C33H46N2O4/c1-7-31(4)20-26(36)32(5)21(2)11-12-33(22(3)29(31)38)19-25(27(37)28(32)33)18-23-9-8-10-24(17-23)30(39)35-15-13-34(6)14-16-35/h7-10,17-18,21-22,26,28-29,36,38H,1,11-16,19-20H2,2-6H3/b25-18+/t21-,22+,26-,28+,29+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:9,29,30,31,32,33,11,1,2,3,14,15,19,20,17,18,4,10,13,16,22,23,5,6,7,24,8,21,25,12,26,28,27,35,34,38,36,39,37/E:(13,14)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5w7;d9;s6;s7;;s14;;;;s17;s18;s8;s14;;s16;s23;s11s16s25;s13s15s21s23;s21s22s24;s22;s23;s26;s28;;s12s17s18;s19s20s33;d8;d12;s24;s25;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;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s38;s39;/rC:-1.7426,-2.0028,0;-1.7397,-3.0028,0;-.8721,-1.5002,0;-.0046,-3.0027,0;-.8751,-3.5053,0;.0014,-1.9976,0;-.0112,-5.0066,0;.9515,-4.5797,0;4.7723,-9.5389,0;-.8765,-4.5053,0;4.6714,-8.544,0;.8674,-1.4976,0;.0974,-6.054,0;2.6931,-7.1439,0;1.6353,-7.1425,0;3.7449,-7.0085,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6548,-5.3634,0;3.2183,-6.2318,0;1.1949,-7.2722,0;3.6381,-5.9528,0;2.0163,-7.9377,0;3.0752,-7.8265,0;1.127,-6.2745,0;2.7126,-5.3646,0;4.5552,-5.1026,0;.4632,-8.8619,0;2.917,-8.8139,0;3.2023,-3.6845,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.1609,-3.6019,0;1.7334,-1.9976,0;5.3752,-6.1648,0;2.6431,-9.5716,0;-2.176,-1.7534,0;-2.1727,-3.2528,0;-.8735,-1.0002,0;.4277,-3.254,0;5.2283,-9.7439,0;4.3667,-9.8314,0;-1.3099,-4.7547,0;5.0769,-8.2516,0;.0443,-6.5512,0;-.4026,-6.0532,0;3.163,-7.3147,0;2.6061,-7.6362,0;1.7228,-7.6348,0;1.1661,-7.3153,0;4.2125,-6.8313,0;4.0368,-7.4144,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.9043,-5.7967,0;3.602,-6.5524,0;.7031,-7.1818,0;3.8066,-5.482,0;1.6117,-8.2315,0;4.2325,-4.7206,0;4.8778,-5.4845,0;4.9371,-4.7799,0;.9174,-9.0709,0;.009,-8.6529,0;.2542,-9.3161,0;3.4107,-8.893,0;2.4233,-8.7348,0;2.8378,-9.3076,0;2.7223,-3.5446,0;3.6823,-3.8245,0;3.3422,-3.2045,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;5.5709,-6.6249,0;2.3284,-9.9601,0;
Duplicates	CHEMBL5187406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187406_p0.sdf