CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16031_t1 (12744)

Formula C₂₆H₄₇NO₂

MW 405.66

InChIKey HLMNFTXLULWWBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.15

logP 7.2151

PSA 49.66

MR 126.134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.61556

PM7_Total_Energy_ev -4604.8919

PM7_Electronic_Energy_ev -46704.23613

PM7_Dipole_Debye 2.65062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 451.39

PM7_COSMO_Volue_cubic_ang 571.95

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.7890332980972516

OPENEYE_Name 3-[(3~{R},3~{a}~{R},5~{a}~{S},6~{R},7~{R},9~{a}~{S},9~{b}~{S})-3-[(1~{R})-1,5-dimethylhexyl]-3~{a},6-dimethyl-7-nitroso-2,3,4,5,5~{a},7,8,9,9~{a},9~{b}-decahydro-1~{H}-cyclopenta[a]naphthalen-6-yl]propan-1-ol

SMILES C1(CCC2C(C1(C)CCCO)CCC3(C2CCC3C(C)CCCC(C)C)C)N=O

Canonical_SMILES OCCC[C@@]1(C)[C@H](N=O)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C

InChI 1/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-24,28H,6-17H2,1-5H3

InChI_3D 1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-24,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-/m1/s1

AuxInfo 1/0/N:17,18,16,15,14,21,20,23,22,3,6,4,2,5,19,7,24,26,25,8,11,10,9,1,13,12,27,28,29/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s5s8;s4s8;s6;s1s9;s7s10s11;s12;s13;;;;s12;s19;;s21;s21;s20;s11s16s22;s17s18s23;s1;s24;d27;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;0,1.0056,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;.8679,-.4978,0;3.4726,1.0054,0;1.9909,-1.8399,0;5.0709,.2927,0;6.2396,1.6798,0;8.716,5.4036,0;10.0808,5.0331,0;-.256,-1.8392,0;-.8982,-2.6057,0;7.4778,3.5417,0;6.6101,3.0446,0;8.3455,4.0388,0;-1.5405,-3.3722,0;5.7424,2.5475,0;9.2132,4.536,0;-1.7237,.3023,0;-2.1827,-4.1387,0;-2.3658,-.4644,0;-.1701,-.4702,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1697,.7572,0;1.3044,.2505,0;2.1963,1.8057,0;4.5166,1.272,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;5.2745,.7494,0;4.8673,-.1639,0;5.5276,.0891,0;5.8057,1.4312,0;6.4881,1.2459,0;6.6734,1.9283,0;8.2822,5.1551,0;9.1499,5.6522,0;8.4675,5.8375,0;10.3294,4.5992,0;9.8323,5.4669,0;10.5147,5.2816,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.515,-2.9268,0;-1.2815,-2.2846,0;7.7264,3.1079,0;7.2292,3.9755,0;6.3616,3.4784,0;6.8587,2.6107,0;8.0969,4.4727,0;8.594,3.605,0;-1.1572,-3.6933,0;-1.9237,-3.0511,0;5.4939,2.9813,0;9.4617,4.1021,0;-2.0113,-4.6085,0;

Duplicates DB16031_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.sdf

Formula	C₂₆H₄₇NO₂
MW	405.66
InChIKey	HLMNFTXLULWWBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.15
logP	7.2151
PSA	49.66
MR	126.134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.61556
PM7_Total_Energy_ev	-4604.8919
PM7_Electronic_Energy_ev	-46704.23613
PM7_Dipole_Debye	2.65062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	451.39
PM7_COSMO_Volue_cubic_ang	571.95
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.7890332980972516
OPENEYE_Name	3-[(3~{R},3~{a}~{R},5~{a}~{S},6~{R},7~{R},9~{a}~{S},9~{b}~{S})-3-[(1~{R})-1,5-dimethylhexyl]-3~{a},6-dimethyl-7-nitroso-2,3,4,5,5~{a},7,8,9,9~{a},9~{b}-decahydro-1~{H}-cyclopenta[a]naphthalen-6-yl]propan-1-ol
SMILES	C1(CCC2C(C1(C)CCCO)CCC3(C2CCC3C(C)CCCC(C)C)C)N=O
Canonical_SMILES	OCCC[C@@]1(C)[C@H](N=O)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H](CCCC(C)C)C)C
InChI	1/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-24,28H,6-17H2,1-5H3
InChI_3D	1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-24,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-/m1/s1
AuxInfo	1/0/N:17,18,16,15,14,21,20,23,22,3,6,4,2,5,19,7,24,26,25,8,11,10,9,1,13,12,27,28,29/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s5s8;s4s8;s6;s1s9;s7s10s11;s12;s13;;;;s12;s19;;s21;s21;s20;s11s16s22;s17s18s23;s1;s24;d27;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;/rC:;0,1.0056,0;.8679,1.5134,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;2.6012,1.5124,0;4.224,1.6775,0;.8679,-.4978,0;3.4726,1.0054,0;1.9909,-1.8399,0;5.0709,.2927,0;6.2396,1.6798,0;8.716,5.4036,0;10.0808,5.0331,0;-.256,-1.8392,0;-.8982,-2.6057,0;7.4778,3.5417,0;6.6101,3.0446,0;8.3455,4.0388,0;-1.5405,-3.3722,0;5.7424,2.5475,0;9.2132,4.536,0;-1.7237,.3023,0;-2.1827,-4.1387,0;-2.3658,-.4644,0;-.1701,-.4702,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;3.7146,3.0893,0;4.293,2.7529,0;3.9671,.0895,0;3.6457,-.4677,0;2.1697,.7572,0;1.3044,.2505,0;2.1963,1.8057,0;4.5166,1.272,0;2.3744,-1.5191,0;1.6075,-2.1608,0;2.3118,-2.2234,0;5.2745,.7494,0;4.8673,-.1639,0;5.5276,.0891,0;5.8057,1.4312,0;6.4881,1.2459,0;6.6734,1.9283,0;8.2822,5.1551,0;9.1499,5.6522,0;8.4675,5.8375,0;10.3294,4.5992,0;9.8323,5.4669,0;10.5147,5.2816,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.515,-2.9268,0;-1.2815,-2.2846,0;7.7264,3.1079,0;7.2292,3.9755,0;6.3616,3.4784,0;6.8587,2.6107,0;8.0969,4.4727,0;8.594,3.605,0;-1.1572,-3.6933,0;-1.9237,-3.0511,0;5.4939,2.9813,0;9.4617,4.1021,0;-2.0113,-4.6085,0;
Duplicates	DB16031_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16031_t1.sdf