CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188615 (102921)

Formula C₂₅H₃₁NO₅

MW 425.52

InChIKey KCRZOEFHAZOKQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.577

PSA 85.19

MR 118.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.62581

PM7_Total_Energy_ev -5151.57972

PM7_Electronic_Energy_ev -50895.08939

PM7_Dipole_Debye 5.67708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 399.85

PM7_COSMO_Volue_cubic_ang 509.03

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.384617289719626

OPENEYE_Name methyl (1~{R},5~{S},6~{R},9~{R},10~{S},20~{R})-9-(acetoxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.1^{6,10}.0^{1,9}.0^{2,6}.0^{16,19}]icosa-2,13(19),16-triene-17-carboxylate

SMILES C12=C(CC34C1=C(CC2)CCC5C3(CCC6(C4=NCC6C)C5O)COC(=O)C)C(=O)OC

Canonical_SMILES COC(=O)C1=C2CCC3=C2[C@@]2(C1)C1=NC[C@H]([C@@]41CC[C@@]2(COC(=O)C)[C@@H]([C@H]4O)CC3)C

InChI 1/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3

InChI_3D 1S/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3/t13-,18-,20-,23-,24+,25+/m1/s1

AuxInfo 1/0/N:23,22,24,10,11,8,12,14,13,9,15,25,17,7,4,1,3,16,2,18,6,5,21,20,19,26,28,29,27,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s1;s3;s4s8;s4;s11;;s13;;s12;s15;s16;s2s5s9;s5s13s17s18;s14s16s19;s7;s17;;s21;d5s15;d6;d7;s18;s6s24;s7s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:;-.309,-.9511,0;-4.3004,-6.0922,0;.5,-1.5388,0;-3.2431,-4.6887,0;-5.1005,-6.692,0;1.5828,-5.3274,0;1,0,0;-3.3448,-6.387,0;1.309,-.9511,0;.5449,-2.5378,0;-.2082,-3.1958,0;-.4484,-6.7191,0;-1.4323,-6.5406,0;-1.6712,-5.0723,0;-1.1921,-3.0172,0;-1.7459,-4.0751,0;-1.7178,-3.8679,0;-2.7692,-5.5693,0;-2.7174,-3.838,0;-1.7696,-5.5992,0;2.5667,-5.5059,0;-1.511,-2.3409,0;-6.8202,-6.8988,0;-.0478,-5.9116,0;-2.5965,-5.4515,0;-4.9811,-7.6849,0;1.2454,-4.386,0;-.092,-4.5154,0;-6.02,-6.299,0;.9362,-6.0902,0;.9477,.4973,0;1.4891,.104,0;-2.9081,-6.6305,0;-3.5413,-6.8467,0;1.7658,-.7477,0;1.559,-1.3841,0;1.0268,-2.4048,0;.7818,-2.9781,0;.1963,-3.4897,0;-.4047,-3.6555,0;-.0166,-6.9713,0;-.6217,-7.1881,0;-1.4348,-7.0406,0;-1.9251,-6.6249,0;-1.1792,-4.983,0;-1.5309,-5.5522,0;-.8982,-2.6127,0;-1.2461,-4.09,0;-1.8193,-4.3575,0;2.656,-5.014,0;2.4774,-5.9979,0;3.0587,-5.5952,0;-2.0064,-2.2738,0;-1.4439,-1.8454,0;-1.0155,-2.408,0;-7.1201,-6.4988,0;-6.5203,-7.2989,0;-7.2202,-7.1987,0;.0415,-5.4197,0;-.137,-6.4036,0;.3005,-4.2056,0;

Duplicates ChEBI188615

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.sdf

Formula	C₂₅H₃₁NO₅
MW	425.52
InChIKey	KCRZOEFHAZOKQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.577
PSA	85.19
MR	118.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.62581
PM7_Total_Energy_ev	-5151.57972
PM7_Electronic_Energy_ev	-50895.08939
PM7_Dipole_Debye	5.67708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	399.85
PM7_COSMO_Volue_cubic_ang	509.03
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.384617289719626
OPENEYE_Name	methyl (1~{R},5~{S},6~{R},9~{R},10~{S},20~{R})-9-(acetoxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.1^{6,10}.0^{1,9}.0^{2,6}.0^{16,19}]icosa-2,13(19),16-triene-17-carboxylate
SMILES	C12=C(CC34C1=C(CC2)CCC5C3(CCC6(C4=NCC6C)C5O)COC(=O)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=C2CCC3=C2[C@@]2(C1)C1=NC[C@H]([C@@]41CC[C@@]2(COC(=O)C)[C@@H]([C@H]4O)CC3)C
InChI	1/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3
InChI_3D	1S/C25H31NO5/c1-13-11-26-22-24(13)9-8-23(12-31-14(2)27)18(20(24)28)7-5-15-4-6-16-17(21(29)30-3)10-25(22,23)19(15)16/h13,18,20,28H,4-12H2,1-3H3/t13-,18-,20-,23-,24+,25+/m1/s1
AuxInfo	1/0/N:23,22,24,10,11,8,12,14,13,9,15,25,17,7,4,1,3,16,2,18,6,5,21,20,19,26,28,29,27,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;s1;s3;s4s8;s4;s11;;s13;;s12;s15;s16;s2s5s9;s5s13s17s18;s14s16s19;s7;s17;;s21;d5s15;d6;d7;s18;s6s24;s7s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:;-.309,-.9511,0;-4.3004,-6.0922,0;.5,-1.5388,0;-3.2431,-4.6887,0;-5.1005,-6.692,0;1.5828,-5.3274,0;1,0,0;-3.3448,-6.387,0;1.309,-.9511,0;.5449,-2.5378,0;-.2082,-3.1958,0;-.4484,-6.7191,0;-1.4323,-6.5406,0;-1.6712,-5.0723,0;-1.1921,-3.0172,0;-1.7459,-4.0751,0;-1.7178,-3.8679,0;-2.7692,-5.5693,0;-2.7174,-3.838,0;-1.7696,-5.5992,0;2.5667,-5.5059,0;-1.511,-2.3409,0;-6.8202,-6.8988,0;-.0478,-5.9116,0;-2.5965,-5.4515,0;-4.9811,-7.6849,0;1.2454,-4.386,0;-.092,-4.5154,0;-6.02,-6.299,0;.9362,-6.0902,0;.9477,.4973,0;1.4891,.104,0;-2.9081,-6.6305,0;-3.5413,-6.8467,0;1.7658,-.7477,0;1.559,-1.3841,0;1.0268,-2.4048,0;.7818,-2.9781,0;.1963,-3.4897,0;-.4047,-3.6555,0;-.0166,-6.9713,0;-.6217,-7.1881,0;-1.4348,-7.0406,0;-1.9251,-6.6249,0;-1.1792,-4.983,0;-1.5309,-5.5522,0;-.8982,-2.6127,0;-1.2461,-4.09,0;-1.8193,-4.3575,0;2.656,-5.014,0;2.4774,-5.9979,0;3.0587,-5.5952,0;-2.0064,-2.2738,0;-1.4439,-1.8454,0;-1.0155,-2.408,0;-7.1201,-6.4988,0;-6.5203,-7.2989,0;-7.2202,-7.1987,0;.0415,-5.4197,0;-.137,-6.4036,0;.3005,-4.2056,0;
Duplicates	ChEBI188615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188615.sdf