CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12651 (10429)

Formula C₃₁H₄₁NO₄

MW 491.67

InChIKey TXGZJQLMVSIZEI-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.29058

PSA 95.23

MR 139.974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.36455

PM7_Total_Energy_ev -5728.89876

PM7_Electronic_Energy_ev -62760.88575

PM7_Dipole_Debye 9.27579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 453.55

PM7_COSMO_Volue_cubic_ang 621.24

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -5.496

PM7_Electronigativity_ev 5.496

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 3.421614861803353

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicene-4~{a}-carboxylic acid

SMILES C(#N)C1=CC2(C3=CC(=O)C4C5CC(CCC5(CCC4(C3(CCC2C(C1=O)(C)C)C)C)C(=O)O)(C)C)C

Canonical_SMILES N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C

InChI 1/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/f/h35H

InChI_3D 1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

AuxInfo 1/1/N:30,31,27,28,25,26,29,9,10,14,13,12,11,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,23,22,32,33,34,35,36/E:(1,2)(3,4)(35,36)/F:30,31,27,28,25,26,29,9,10,14,13,12,11,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,23,22,32,33,34,36,35/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d3;d2;s2;s4;;;s9;;;s11;s12;;s6;s9;s15s16;s3s5s17;s5s10;s7s17;s8s11s12s18;s13s16s20;s14s15;s19;s20;s21;s21;s23;s24;s24;t1;d6;d7;d8;s8;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:-.8646,1.5245,0;2.6401,2.5522,0;.8832,1.536,0;.0015,1.0247,0;2.6493,1.5422,0;3.5105,3.0678,0;;7.6684,1.7239,0;2.6562,-.5039,0;3.5418,.0098,0;6.1565,1.5628,0;7.0072,3.0915,0;5.281,1.0517,0;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;5.2686,3.0777,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;6.1432,2.582,0;4.4023,1.5534,0;6.1179,4.5898,0;2.6365,.5315,0;3.524,2.0396,0;2.0146,-1.8484,0;.2439,-1.2784,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;-1.7308,2.0243,0;3.4996,4.0677,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;2.2046,2.7978,0;.8817,2.036,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;1.3365,.2538,0;5.6992,3.3318,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.0769,-1.6619,0;-.1396,-.9576,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.9646,1.9884,0;

Duplicates DB12651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.sdf

Formula	C₃₁H₄₁NO₄
MW	491.67
InChIKey	TXGZJQLMVSIZEI-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.29058
PSA	95.23
MR	139.974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.36455
PM7_Total_Energy_ev	-5728.89876
PM7_Electronic_Energy_ev	-62760.88575
PM7_Dipole_Debye	9.27579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	453.55
PM7_COSMO_Volue_cubic_ang	621.24
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-5.496
PM7_Electronigativity_ev	5.496
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	3.421614861803353
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicene-4~{a}-carboxylic acid
SMILES	C(#N)C1=CC2(C3=CC(=O)C4C5CC(CCC5(CCC4(C3(CCC2C(C1=O)(C)C)C)C)C(=O)O)(C)C)C
Canonical_SMILES	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C
InChI	1/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/f/h35H
InChI_3D	1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
AuxInfo	1/1/N:30,31,27,28,25,26,29,9,10,14,13,12,11,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,23,22,32,33,34,35,36/E:(1,2)(3,4)(35,36)/F:30,31,27,28,25,26,29,9,10,14,13,12,11,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,23,22,32,33,34,36,35/E:(1,2)(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d3;d2;s2;s4;;;s9;;;s11;s12;;s6;s9;s15s16;s3s5s17;s5s10;s7s17;s8s11s12s18;s13s16s20;s14s15;s19;s20;s21;s21;s23;s24;s24;t1;d6;d7;d8;s8;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;/rC:-.8646,1.5245,0;2.6401,2.5522,0;.8832,1.536,0;.0015,1.0247,0;2.6493,1.5422,0;3.5105,3.0678,0;;7.6684,1.7239,0;2.6562,-.5039,0;3.5418,.0098,0;6.1565,1.5628,0;7.0072,3.0915,0;5.281,1.0517,0;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;5.2686,3.0777,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;6.1432,2.582,0;4.4023,1.5534,0;6.1179,4.5898,0;2.6365,.5315,0;3.524,2.0396,0;2.0146,-1.8484,0;.2439,-1.2784,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;-1.7308,2.0243,0;3.4996,4.0677,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;2.2046,2.7978,0;.8817,2.036,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6042,.6702,0;4.9615,.6671,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;1.3365,.2538,0;5.6992,3.3318,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.0769,-1.6619,0;-.1396,-.9576,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.9646,1.9884,0;
Duplicates	DB12651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12651.sdf