CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189234_s0_p0 (103484)

Formula C₂₈H₄₇NO₂

MW 429.68

InChIKey MKEQJRUFLLHYMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 5.6469

PSA 32.7

MR 132.602

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.87873

PM7_Total_Energy_ev -4852.25481

PM7_Electronic_Energy_ev -52496.68837

PM7_Dipole_Debye 3.1346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev 2.369

PM7_COSMO_Area_square_ang 432.55

PM7_COSMO_Volue_cubic_ang 571.77

PM7_Electron_Affinity_ev -2.369

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 10.667

PM7_Global_Hardness_ev 5.3335

PM7_Global_Softness_ev 0.18749414080809976

PM7_Chemical_Potential_ev -2.9645

PM7_Electronigativity_ev 2.9645

PM7_Back_Donation_Energy_ev -1.333375

PM7_Electrophilicity_ev 0.823873652385863

OPENEYE_Name (1~{S},1'~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-1',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-ol

SMILES C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CN5C)C)C)C)C6(C1CC(CC6)O)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@@H]1C[C@H]1[C@@H]2[C@@H](C)[C@@]2(O1)CC[C@@H](CN2C)C)C)C

InChI 1/C28H47NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h17-25,30H,6-16H2,1-5H3

InChI_3D 1S/C28H47NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:24,25,26,27,28,1,2,4,5,3,7,6,8,10,9,11,17,18,12,20,13,14,15,19,16,21,22,23,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;s7s12s14;s6s15s16;s8s18;s17;s18;s21;s22;;s11s23s28;s19s23;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-2.6106,.5027,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-2.3607,.9358,0;-2.8605,.0697,0;-3.0437,.7527,0;-9.7515,-5.9877,0;

Duplicates ChEBI189234_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.sdf

Formula	C₂₈H₄₇NO₂
MW	429.68
InChIKey	MKEQJRUFLLHYMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	5.6469
PSA	32.7
MR	132.602
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.87873
PM7_Total_Energy_ev	-4852.25481
PM7_Electronic_Energy_ev	-52496.68837
PM7_Dipole_Debye	3.1346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	2.369
PM7_COSMO_Area_square_ang	432.55
PM7_COSMO_Volue_cubic_ang	571.77
PM7_Electron_Affinity_ev	-2.369
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	10.667
PM7_Global_Hardness_ev	5.3335
PM7_Global_Softness_ev	0.18749414080809976
PM7_Chemical_Potential_ev	-2.9645
PM7_Electronigativity_ev	2.9645
PM7_Back_Donation_Energy_ev	-1.333375
PM7_Electrophilicity_ev	0.823873652385863
OPENEYE_Name	(1~{S},1'~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-1',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-ol
SMILES	C1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CN5C)C)C)C)C6(C1CC(CC6)O)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@@H]1C[C@H]1[C@@H]2[C@@H](C)[C@@]2(O1)CC[C@@H](CN2C)C)C)C
InChI	1/C28H47NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h17-25,30H,6-16H2,1-5H3
InChI_3D	1S/C28H47NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:24,25,26,27,28,1,2,4,5,3,7,6,8,10,9,11,17,18,12,20,13,14,15,19,16,21,22,23,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;s7s12s14;s6s15s16;s8s18;s17;s18;s21;s22;;s11s23s28;s19s23;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-2.6106,.5027,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-2.3607,.9358,0;-2.8605,.0697,0;-3.0437,.7527,0;-9.7515,-5.9877,0;
Duplicates	ChEBI189234_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189234_s0_p0.sdf