CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2885_p7 (886)

Formula C₂₄H₃₃N₂O₅

MW 429.54

InChIKey BJYVZJQGRUSSBS-FJRMLTLHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.3858

PSA 72.67

MR 124.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.27453

PM7_Total_Energy_ev -5235.43015

PM7_Electronic_Energy_ev -52855.85046

PM7_Dipole_Debye 16.49019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.845

PM7_LUMO_Energy_ev -3.295

PM7_COSMO_Area_square_ang 391.74

PM7_COSMO_Volue_cubic_ang 502.66

PM7_Electron_Affinity_ev 3.295

PM7_Ionization_Energy_ev 10.845

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -7.07

PM7_Electronigativity_ev 7.07

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 6.620516556291391

OPENEYE_Name 1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-7-hydroxy-8,9-dimethoxy-17-oxa-5-aza-15-azoniahexacyclo[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(C3C24CC[NH+]5C46C(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@@H+](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/p+1/fC24H33N2O5/h25H/q+1

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/p+1/t17-,22-,23-,24+/m1/s1

AuxInfo 1/1/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/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.4781,.5739,0;

Duplicates ChEBI2885_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.sdf

Formula	C₂₄H₃₃N₂O₅
MW	429.54
InChIKey	BJYVZJQGRUSSBS-FJRMLTLHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.3858
PSA	72.67
MR	124.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.27453
PM7_Total_Energy_ev	-5235.43015
PM7_Electronic_Energy_ev	-52855.85046
PM7_Dipole_Debye	16.49019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.845
PM7_LUMO_Energy_ev	-3.295
PM7_COSMO_Area_square_ang	391.74
PM7_COSMO_Volue_cubic_ang	502.66
PM7_Electron_Affinity_ev	3.295
PM7_Ionization_Energy_ev	10.845
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-7.07
PM7_Electronigativity_ev	7.07
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	6.620516556291391
OPENEYE_Name	1-[(1~{R},4~{R},12~{R},15~{R},16~{S})-7-hydroxy-8,9-dimethoxy-17-oxa-5-aza-15-azoniahexacyclo[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(C3C24CC[NH+]5C46C(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@@H+](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/p+1/fC24H33N2O5/h25H/q+1
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/p+1/t17-,22-,23-,24+/m1/s1
AuxInfo	1/1/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/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-1.4781,.5739,0;
Duplicates	ChEBI2885_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2885_p7.sdf