CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188701 (103001)

Formula C₂₃H₃₁NO₄

MW 385.5

InChIKey KUWCILGWLAWLGB-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.8714

PSA 78.79

MR 111.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.82997

PM7_Total_Energy_ev -4611.93131

PM7_Electronic_Energy_ev -44395.89711

PM7_Dipole_Debye 4.87846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 355.93

PM7_COSMO_Volue_cubic_ang 465.94

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.5762518671957055

OPENEYE_Name (1~{S},13~{R},14~{S},17~{S},19~{S})-10,19-dihydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-7-one

SMILES c1c2c(c3c(c1O)CC4(C(CCC5C4(O3)CCC(C5(C)C)O)C)C)CNC2=O

Canonical_SMILES C[C@H]1CC[C@@H]2[C@]3([C@]1(C)Cc1c(O)cc4c(c1O3)CNC4=O)CC[C@@H](C2(C)C)O

InChI 1/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m0/s1

AuxInfo 1/1/N:20,22,23,21,11,10,12,13,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,24,27,28,25,26/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s8s15;s13s14s17;s14s16;s15;s17;s19;s19;s7s9;d7;s5s18;s6;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:;-.5,.866,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1,0,0;-1.4781,1.0739,0;2.5,.866,0;-.6691,2.4752,0;4,3.4641,0;4.5,2.5981,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;4,1.732,0;1.5,4.3301,0;3,1.732,0;2.5,2.5981,0;2.5,4.3301,0;3.6961,.0086,0;3.5,2.5981,0;2.1961,6.0535,0;4.1445,4.9287,0;-1.5827,2.0685,0;-2.2213,.4048,0;1.5,2.5981,0;1.5,-.866,0;-.1445,4.9287,0;-.25,-.433,0;2.9698,.695,0;2.4132,.3736,0;-.9191,2.9082,0;-.2646,2.7691,0;3.9132,3.9565,0;4.4698,3.6351,0;4.883,2.9195,0;4.883,2.2767,0;.617,3.1427,0;.617,3.7855,0;1.5868,2.1057,0;1.0302,2.4271,0;2.5,3.4641,0;4.4698,1.561,0;1.5868,4.8225,0;4.1885,-.0782,0;3.2037,.0955,0;3.6093,-.4838,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;2.6885,6.1404,0;1.7037,5.9667,0;2.1093,6.5459,0;3.9735,5.3985,0;4.3155,4.4588,0;4.6143,5.0997,0;-2.0157,2.3185,0;2,-.866,0;-.2313,5.4211,0;

Duplicates ChEBI188701

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.sdf

Formula	C₂₃H₃₁NO₄
MW	385.5
InChIKey	KUWCILGWLAWLGB-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.8714
PSA	78.79
MR	111.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.82997
PM7_Total_Energy_ev	-4611.93131
PM7_Electronic_Energy_ev	-44395.89711
PM7_Dipole_Debye	4.87846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	355.93
PM7_COSMO_Volue_cubic_ang	465.94
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.5762518671957055
OPENEYE_Name	(1~{S},13~{R},14~{S},17~{S},19~{S})-10,19-dihydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-7-one
SMILES	c1c2c(c3c(c1O)CC4(C(CCC5C4(O3)CCC(C5(C)C)O)C)C)CNC2=O
Canonical_SMILES	C[C@H]1CC[C@@H]2[C@]3([C@]1(C)Cc1c(O)cc4c(c1O3)CNC4=O)CC[C@@H](C2(C)C)O
InChI	1/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m0/s1
AuxInfo	1/1/N:20,22,23,21,11,10,12,13,1,8,9,15,2,4,3,6,14,16,5,7,19,17,18,24,27,28,25,26/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;s2;s4;s3;;s10;;s12;s10;s11;s12;s8s15;s13s14s17;s14s16;s15;s17;s19;s19;s7s9;d7;s5s18;s6;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:;-.5,.866,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;1,0,0;-1.4781,1.0739,0;2.5,.866,0;-.6691,2.4752,0;4,3.4641,0;4.5,2.5981,0;1,3.4641,0;1.5,2.5981,0;3,3.4641,0;4,1.732,0;1.5,4.3301,0;3,1.732,0;2.5,2.5981,0;2.5,4.3301,0;3.6961,.0086,0;3.5,2.5981,0;2.1961,6.0535,0;4.1445,4.9287,0;-1.5827,2.0685,0;-2.2213,.4048,0;1.5,2.5981,0;1.5,-.866,0;-.1445,4.9287,0;-.25,-.433,0;2.9698,.695,0;2.4132,.3736,0;-.9191,2.9082,0;-.2646,2.7691,0;3.9132,3.9565,0;4.4698,3.6351,0;4.883,2.9195,0;4.883,2.2767,0;.617,3.1427,0;.617,3.7855,0;1.5868,2.1057,0;1.0302,2.4271,0;2.5,3.4641,0;4.4698,1.561,0;1.5868,4.8225,0;4.1885,-.0782,0;3.2037,.0955,0;3.6093,-.4838,0;3.067,2.8481,0;3.933,2.3481,0;3.75,3.0311,0;2.6885,6.1404,0;1.7037,5.9667,0;2.1093,6.5459,0;3.9735,5.3985,0;4.3155,4.4588,0;4.6143,5.0997,0;-2.0157,2.3185,0;2,-.866,0;-.2313,5.4211,0;
Duplicates	ChEBI188701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188701.sdf