CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184086_p0 (98827)

Formula C₂₇H₄₁NO₃

MW 427.63

InChIKey KYELXPJVGNZIGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.5896

PSA 58.56

MR 127.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.68408

PM7_Total_Energy_ev -4943.12268

PM7_Electronic_Energy_ev -49857.31648

PM7_Dipole_Debye 6.86616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev 0.85

PM7_COSMO_Area_square_ang 432.38

PM7_COSMO_Volue_cubic_ang 546.71

PM7_Electron_Affinity_ev -0.85

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 9.916

PM7_Global_Hardness_ev 4.958

PM7_Global_Softness_ev 0.20169423154497781

PM7_Chemical_Potential_ev -4.108

PM7_Electronigativity_ev 4.108

PM7_Back_Donation_Energy_ev -1.2395

PM7_Electrophilicity_ev 1.7018620411456233

OPENEYE_Name (3~{S},3'~{R},3'~{a}~{S},4~{a}~{S},6'~{S},6~{a}~{R},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-3',6',10,11~{b}-tetramethyl-spiro[1,2,3,4,4~{a},6,6~{a},6~{b},7,8,11,11~{a}-dodecahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridine]-5-one

SMILES C12=C(C3(CCC1C4CC(=O)C5CC(CCC5(C4C2)C)O)C(C6C(O3)CC(CN6)C)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C

InChI 1/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3

InChI_3D 1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

AuxInfo 1/0/N:25,24,26,27,7,6,9,8,11,10,4,5,12,17,2,18,21,13,1,16,15,14,3,20,19,23,22,28,31,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;;;;s1s6;s3s10;s4;s5s13s15;s11s12;;s18;s11s19;s7s10;s2s8s18;s9s14s15;s2;s17;s18;s23;s12s19;d3;s20s22;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;/rC:;-.5,.866,0;2.3271,-2.3523,0;-.309,-.9511,0;2.2226,-1.3578,0;1.5,.866,0;-.1,-4.1157,0;1,1.7321,0;-.2045,-3.1211,0;1.6226,-3.9346,0;-2.0685,3.3147,0;-1.2024,4.8147,0;1,0,0;1.5181,-2.9401,0;.5,-1.5388,0;1.309,-.9511,0;-2.0685,4.3147,0;.4067,2.6456,0;-.3364,3.3147,0;-1.2024,2.8147,0;.8136,-4.5224,0;0,1.7321,0;.6045,-2.5334,0;-2.25,.866,0;-3.7919,4.0108,0;1.4354,4.0614,0;.7091,-3.5279,0;-.3364,4.3147,0;3.2406,-2.7591,0;-.9945,1.8366,0;2.0724,-5.7381,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3435,-.8726,0;2.7213,-1.3927,0;1.883,1.1874,0;1.883,.5446,0;-.2209,-4.6008,0;-.5987,-4.0808,0;.9132,2.2245,0;1.4698,1.9031,0;-.6851,-3.259,0;-.4237,-2.6718,0;2.1032,-3.7968,0;1.8418,-4.384,0;-2.2395,2.8449,0;-2.5609,3.4016,0;-1.5238,5.1977,0;-.881,5.1977,0;.7061,-.4045,0;1.4658,-2.4428,0;.9568,-1.7422,0;1.6806,-.6165,0;-2.2395,4.7846,0;.8397,2.3956,0;-.7694,3.5647,0;-1.6069,2.5208,0;.534,-4.9369,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-3.705,3.5184,0;-3.8787,4.5032,0;-4.2843,3.924,0;1.0309,4.3553,0;1.8399,3.7675,0;1.7293,4.4659,0;.2118,-3.5801,0;1.2063,-3.4756,0;.7613,-4.0251,0;.0966,4.5647,0;1.9515,-6.2232,0;

Duplicates ChEBI184086_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.sdf

Formula	C₂₇H₄₁NO₃
MW	427.63
InChIKey	KYELXPJVGNZIGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.5896
PSA	58.56
MR	127.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.68408
PM7_Total_Energy_ev	-4943.12268
PM7_Electronic_Energy_ev	-49857.31648
PM7_Dipole_Debye	6.86616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	0.85
PM7_COSMO_Area_square_ang	432.38
PM7_COSMO_Volue_cubic_ang	546.71
PM7_Electron_Affinity_ev	-0.85
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	9.916
PM7_Global_Hardness_ev	4.958
PM7_Global_Softness_ev	0.20169423154497781
PM7_Chemical_Potential_ev	-4.108
PM7_Electronigativity_ev	4.108
PM7_Back_Donation_Energy_ev	-1.2395
PM7_Electrophilicity_ev	1.7018620411456233
OPENEYE_Name	(3~{S},3'~{R},3'~{a}~{S},4~{a}~{S},6'~{S},6~{a}~{R},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-3',6',10,11~{b}-tetramethyl-spiro[1,2,3,4,4~{a},6,6~{a},6~{b},7,8,11,11~{a}-dodecahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridine]-5-one
SMILES	C12=C(C3(CCC1C4CC(=O)C5CC(CCC5(C4C2)C)O)C(C6C(O3)CC(CN6)C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C
InChI	1/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3
InChI_3D	1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1
AuxInfo	1/0/N:25,24,26,27,7,6,9,8,11,10,4,5,12,17,2,18,21,13,1,16,15,14,3,20,19,23,22,28,31,29,30/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;;;;s1s6;s3s10;s4;s5s13s15;s11s12;;s18;s11s19;s7s10;s2s8s18;s9s14s15;s2;s17;s18;s23;s12s19;d3;s20s22;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;/rC:;-.5,.866,0;2.3271,-2.3523,0;-.309,-.9511,0;2.2226,-1.3578,0;1.5,.866,0;-.1,-4.1157,0;1,1.7321,0;-.2045,-3.1211,0;1.6226,-3.9346,0;-2.0685,3.3147,0;-1.2024,4.8147,0;1,0,0;1.5181,-2.9401,0;.5,-1.5388,0;1.309,-.9511,0;-2.0685,4.3147,0;.4067,2.6456,0;-.3364,3.3147,0;-1.2024,2.8147,0;.8136,-4.5224,0;0,1.7321,0;.6045,-2.5334,0;-2.25,.866,0;-3.7919,4.0108,0;1.4354,4.0614,0;.7091,-3.5279,0;-.3364,4.3147,0;3.2406,-2.7591,0;-.9945,1.8366,0;2.0724,-5.7381,0;-.559,-1.3841,0;-.7658,-.7477,0;2.3435,-.8726,0;2.7213,-1.3927,0;1.883,1.1874,0;1.883,.5446,0;-.2209,-4.6008,0;-.5987,-4.0808,0;.9132,2.2245,0;1.4698,1.9031,0;-.6851,-3.259,0;-.4237,-2.6718,0;2.1032,-3.7968,0;1.8418,-4.384,0;-2.2395,2.8449,0;-2.5609,3.4016,0;-1.5238,5.1977,0;-.881,5.1977,0;.7061,-.4045,0;1.4658,-2.4428,0;.9568,-1.7422,0;1.6806,-.6165,0;-2.2395,4.7846,0;.8397,2.3956,0;-.7694,3.5647,0;-1.6069,2.5208,0;.534,-4.9369,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-3.705,3.5184,0;-3.8787,4.5032,0;-4.2843,3.924,0;1.0309,4.3553,0;1.8399,3.7675,0;1.7293,4.4659,0;.2118,-3.5801,0;1.2063,-3.4756,0;.7613,-4.0251,0;.0966,4.5647,0;1.9515,-6.2232,0;
Duplicates	ChEBI184086_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184086_p0.sdf