CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2885_p0 (885)

Formula C₂₄H₃₂N₂O₅

MW 428.53

InChIKey BJYVZJQGRUSSBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.1716

PSA 71.47

MR 123.235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.35627

PM7_Total_Energy_ev -5228.22539

PM7_Electronic_Energy_ev -52326.68149

PM7_Dipole_Debye 5.67628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 390.49

PM7_COSMO_Volue_cubic_ang 498.86

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.1165

PM7_Electronigativity_ev 4.1165

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.0552543662825955

OPENEYE_Name 1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-7-hydroxy-8,9-dimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6,8,10-trien-5-yl]propan-1-one

SMILES c1c2c(c(c(c1OC)OC)O)N(C3C24CCN5C46C(CCC5)(CC3)CCO6)C(=O)CC

Canonical_SMILES CCC(=O)N1c2c(O)c(OC)c(cc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)N(CC2)CCC1)OC

InChI 1/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3

InChI_3D 1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1

AuxInfo 1/0/N:21,22,23,24,8,9,10,11,12,13,14,15,16,1,2,4,17,7,3,5,6,19,18,20,26,25,27,29,30,31,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;s8;s9;;;s8;s12;s13;s9;s2s12s17;s10s11s13;s18s19;;;;s7s21;s3s7s17;s14s15s20;d7;s16s20;s5;s4s22;s6s23;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;-.5,.866,0;0,1.7321,0;1,0,0;1,1.7321,0;1.5,.866,0;-.4612,3.4533,0;-2.4962,2.4752,0;-2.4962,2.4752,0;-3.3052,1.8874,0;-3.3052,1.8874,0;-.9781,-.4649,0;-2.118,2.0953,0;-1.5827,2.0685,0;-.6691,.4862,0;-3.0962,1.8874,0;-1.5827,2.0685,0;-1.9781,-.4649,0;-3.2007,.8929,0;-2.2872,.4862,0;-1.9475,4.7916,0;2.5,-.866,0;3,1.732,0;-1.2044,4.1225,0;-.6691,2.4752,0;-1.4781,1.0739,0;.4898,3.7624,0;-3.2007,.8929,0;1.5,2.5981,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;-2.8559,2.8225,0;-2.2166,2.8897,0;-2.8559,2.8225,0;-2.2166,2.8897,0;-3.7859,1.7496,0;-3.5244,2.3368,0;-3.7859,1.7496,0;-3.5244,2.3368,0;-.4891,-.5689,0;-1.0304,-.9622,0;-2.2725,2.5709,0;-1.6613,2.2987,0;-1.4617,2.5536,0;-1.0839,2.0336,0;-.4191,.9192,0;-.2124,.2828,0;-3.5962,1.8874,0;-3.1484,2.3847,0;-1.1497,1.8185,0;-2.2821,4.42,0;-1.6129,5.1632,0;-2.3191,5.1262,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-.8698,4.494,0;-1.5389,3.7509,0;1.25,3.0311,0;

Duplicates ChEBI2885_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.sdf

Formula	C₂₄H₃₂N₂O₅
MW	428.53
InChIKey	BJYVZJQGRUSSBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.1716
PSA	71.47
MR	123.235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.35627
PM7_Total_Energy_ev	-5228.22539
PM7_Electronic_Energy_ev	-52326.68149
PM7_Dipole_Debye	5.67628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	390.49
PM7_COSMO_Volue_cubic_ang	498.86
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.1165
PM7_Electronigativity_ev	4.1165
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.0552543662825955
OPENEYE_Name	1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-7-hydroxy-8,9-dimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6,8,10-trien-5-yl]propan-1-one
SMILES	c1c2c(c(c(c1OC)OC)O)N(C3C24CCN5C46C(CCC5)(CC3)CCO6)C(=O)CC
Canonical_SMILES	CCC(=O)N1c2c(O)c(OC)c(cc2[C@@]23[C@H]1CC[C@]14[C@@]3(OCC4)N(CC2)CCC1)OC
InChI	1/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3
InChI_3D	1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1
AuxInfo	1/0/N:21,22,23,24,8,9,10,11,12,13,14,15,16,1,2,4,17,7,3,5,6,19,18,20,26,25,27,29,30,31,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;s8;s9;;;s8;s12;s13;s9;s2s12s17;s10s11s13;s18s19;;;;s7s21;s3s7s17;s14s15s20;d7;s16s20;s5;s4s22;s6s23;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:;-.5,.866,0;0,1.7321,0;1,0,0;1,1.7321,0;1.5,.866,0;-.4612,3.4533,0;-2.4962,2.4752,0;-2.4962,2.4752,0;-3.3052,1.8874,0;-3.3052,1.8874,0;-.9781,-.4649,0;-2.118,2.0953,0;-1.5827,2.0685,0;-.6691,.4862,0;-3.0962,1.8874,0;-1.5827,2.0685,0;-1.9781,-.4649,0;-3.2007,.8929,0;-2.2872,.4862,0;-1.9475,4.7916,0;2.5,-.866,0;3,1.732,0;-1.2044,4.1225,0;-.6691,2.4752,0;-1.4781,1.0739,0;.4898,3.7624,0;-3.2007,.8929,0;1.5,2.5981,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;-2.8559,2.8225,0;-2.2166,2.8897,0;-2.8559,2.8225,0;-2.2166,2.8897,0;-3.7859,1.7496,0;-3.5244,2.3368,0;-3.7859,1.7496,0;-3.5244,2.3368,0;-.4891,-.5689,0;-1.0304,-.9622,0;-2.2725,2.5709,0;-1.6613,2.2987,0;-1.4617,2.5536,0;-1.0839,2.0336,0;-.4191,.9192,0;-.2124,.2828,0;-3.5962,1.8874,0;-3.1484,2.3847,0;-1.1497,1.8185,0;-2.2821,4.42,0;-1.6129,5.1632,0;-2.3191,5.1262,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-.8698,4.494,0;-1.5389,3.7509,0;1.25,3.0311,0;
Duplicates	ChEBI2885_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p0.sdf