CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107331_p7 (7814)

Formula C₃₀H₅₂NO

MW 442.75

InChIKey CKMMSMKWJRIBOT-IQOWPZFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.43

logP 6.3909

PSA 47.87

MR 138.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.53445

PM7_Total_Energy_ev -4863.61407

PM7_Electronic_Energy_ev -56723.62525

PM7_Dipole_Debye 21.67319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.747

PM7_LUMO_Energy_ev -3.393

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 605.07

PM7_Electron_Affinity_ev 3.393

PM7_Ionization_Energy_ev 11.747

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -7.57

PM7_Electronigativity_ev 7.57

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 6.859576250897773

OPENEYE_Name [(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4~{a}-yl]methylammonium

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C[NH3+])(C)C

Canonical_SMILES [NH3+]C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C

InChI 1/C30H51NO/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,32H,9-19,31H2,1-7H3/p+1/fC30H52NO/h31H/q+1

InChI_3D 1S/C30H51NO/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,32H,9-19,31H2,1-7H3/p+1/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

AuxInfo 1/1/N:26,27,28,29,24,23,25,1,3,4,5,8,7,11,6,10,9,12,30,2,13,15,14,16,21,22,19,17,20,18,31,32/E:(1,2)(3,4)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;s10;;s2s12;s3;s4;s5;s2s6;s9s10s13;s8s14s15;s7s14s17;s11s12;s15s16;s17;s19;s20;s21;s21;s22;s22;s18;s30;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s31;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;1.7763,-1.7449,0;1.7798,-2.7449,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;1.2763,-1.7466,0;2.2763,-1.7431,0;1.2798,-2.7466,0;2.2798,-2.7431,0;8.0691,5.8403,0;1.7815,-3.2449,0;

Duplicates CHEMBL107331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.sdf

Formula	C₃₀H₅₂NO
MW	442.75
InChIKey	CKMMSMKWJRIBOT-IQOWPZFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.43
logP	6.3909
PSA	47.87
MR	138.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.53445
PM7_Total_Energy_ev	-4863.61407
PM7_Electronic_Energy_ev	-56723.62525
PM7_Dipole_Debye	21.67319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.747
PM7_LUMO_Energy_ev	-3.393
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	605.07
PM7_Electron_Affinity_ev	3.393
PM7_Ionization_Energy_ev	11.747
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-7.57
PM7_Electronigativity_ev	7.57
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	6.859576250897773
OPENEYE_Name	[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4~{a}-yl]methylammonium
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C[NH3+])(C)C
Canonical_SMILES	[NH3+]C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C
InChI	1/C30H51NO/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,32H,9-19,31H2,1-7H3/p+1/fC30H52NO/h31H/q+1
InChI_3D	1S/C30H51NO/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,32H,9-19,31H2,1-7H3/p+1/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
AuxInfo	1/1/N:26,27,28,29,24,23,25,1,3,4,5,8,7,11,6,10,9,12,30,2,13,15,14,16,21,22,19,17,20,18,31,32/E:(1,2)(3,4)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;s10;;s2s12;s3;s4;s5;s2s6;s9s10s13;s8s14s15;s7s14s17;s11s12;s15s16;s17;s19;s20;s21;s21;s22;s22;s18;s30;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s31;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;1.7763,-1.7449,0;1.7798,-2.7449,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;1.2763,-1.7466,0;2.2763,-1.7431,0;1.2798,-2.7466,0;2.2798,-2.7431,0;8.0691,5.8403,0;1.7815,-3.2449,0;
Duplicates	CHEMBL107331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107331_p7.sdf