CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187702_p7 (2529631)

Formula C₂₈H₃₁N₂O₉

MW 539.56

InChIKey DJDLTCXFMYDBIU-GXENQKHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.45

logP -0.1378

PSA 148.79

MR 143.361

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.43809

PM7_Total_Energy_ev -6877.86324

PM7_Electronic_Energy_ev -71133.3345

PM7_Dipole_Debye 4.30895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.148

PM7_LUMO_Energy_ev -4.989

PM7_COSMO_Area_square_ang 472.95

PM7_COSMO_Volue_cubic_ang 611.43

PM7_Electron_Affinity_ev 4.989

PM7_Ionization_Energy_ev 12.148

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -8.5685

PM7_Electronigativity_ev 8.5685

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 10.255509463612237

OPENEYE_Name (1~{R},2~{S},10~{R},11~{R},12~{S},13~{R},21~{R})-12-acetonyl-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-21-aza-11-azoniapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraene-5,8,14,16,19-pentone

SMILES C12=C(C(=O)C(=C(C1=O)C)OC)C3C4CC5=C(C(=O)C(=C(C5=O)C)OC)C([NH+]4C(C(C2=O)N3C)CC(=O)C)CO

Canonical_SMILES OC[C@H]1C2=C(C[C@@H]3[N@@H+]1[C@@H](CC(=O)C)[C@H]1N([C@@H]3C3=C(C1=O)C(=O)C(=C(C3=O)OC)C)C)C(=O)C(=C(C2=O)OC)C

InChI 1/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/p+1/fC28H31N2O9/h30H/q+1

InChI_3D 1S/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/p+1/t14-,15-,16-,20-,21+/m0/s1

AuxInfo 1/1/N:23,22,21,24,26,25,27,15,28,14,6,5,3,20,19,17,4,2,1,16,18,11,9,13,12,10,8,7,29,30,37,36,33,31,35,34,32,39,38/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s7;s3s6;s4s8;s1;;s3;s2;s4;s13;s15s16;s18;s5;s6;s14;;;;s14s20;s17;s16s18s24;s17s19s20;d9;d10;d11;d12;d13;d14;s28;s7s25;s8s26;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;s30;/rC:;-.5,-.866,0;-2.1375,-3.0093,0;-2.4795,-3.949,0;1.5,-.866,0;-.2091,-5.3074,0;1,-1.7321,0;-.8519,-4.5414,0;1,0,0;0,-1.7321,0;.7757,-5.1338,0;-1.8367,-4.715,0;-4.9491,-3.4303,0;-6.9837,-5.7586,0;-1.1527,-2.8356,0;-1.5,-.866,0;-3.4643,-4.1226,0;-4.4491,-4.2963,0;-1.3264,-1.8508,0;-4.2755,-5.2811,0;3.25,-.866,0;-.5512,-6.2471,0;-7.6265,-4.9926,0;-2.5741,-5.8118,0;2.5,-2.5981,0;.4749,-3.428,0;-5.9989,-5.585,0;-3.7682,-2.3992,0;-3.4491,-4.2963,0;-3.2907,-5.1074,0;1.5,.866,0;-.5,-2.5981,0;1.1177,-4.1941,0;-2.1788,-5.6547,0;-5.9491,-3.4303,0;-7.3257,-6.6983,0;-3.9419,-1.4144,0;1.5,-2.5981,0;-.5099,-3.6017,0;-.6603,-2.7488,0;-1.0659,-3.328,0;-1.9698,-1.037,0;-3.9567,-4.2095,0;-4.919,-4.4673,0;-1.8188,-1.9377,0;-4.1887,-5.7735,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-.0813,-6.4181,0;-.7222,-6.717,0;-1.021,-6.0761,0;-8.0095,-5.314,0;-7.2435,-4.6712,0;-7.9479,-4.6095,0;-3.0072,-6.0618,0;-2.3241,-6.2448,0;-2.1411,-5.5618,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;.5617,-3.9204,0;.3881,-2.9356,0;.9673,-3.3412,0;-6.0857,-5.0926,0;-5.9121,-6.0774,0;-3.2758,-2.3124,0;-4.2606,-2.486,0;-3.5588,-1.093,0;-3.2039,-5.5998,0;

Duplicates CHEMBL5187702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.sdf

Formula	C₂₈H₃₁N₂O₉
MW	539.56
InChIKey	DJDLTCXFMYDBIU-GXENQKHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.45
logP	-0.1378
PSA	148.79
MR	143.361
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.43809
PM7_Total_Energy_ev	-6877.86324
PM7_Electronic_Energy_ev	-71133.3345
PM7_Dipole_Debye	4.30895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.148
PM7_LUMO_Energy_ev	-4.989
PM7_COSMO_Area_square_ang	472.95
PM7_COSMO_Volue_cubic_ang	611.43
PM7_Electron_Affinity_ev	4.989
PM7_Ionization_Energy_ev	12.148
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-8.5685
PM7_Electronigativity_ev	8.5685
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	10.255509463612237
OPENEYE_Name	(1~{R},2~{S},10~{R},11~{R},12~{S},13~{R},21~{R})-12-acetonyl-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-21-aza-11-azoniapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraene-5,8,14,16,19-pentone
SMILES	C12=C(C(=O)C(=C(C1=O)C)OC)C3C4CC5=C(C(=O)C(=C(C5=O)C)OC)C([NH+]4C(C(C2=O)N3C)CC(=O)C)CO
Canonical_SMILES	OC[C@H]1C2=C(C[C@@H]3[N@@H+]1[C@@H](CC(=O)C)[C@H]1N([C@@H]3C3=C(C1=O)C(=O)C(=C(C3=O)OC)C)C)C(=O)C(=C(C2=O)OC)C
InChI	1/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/p+1/fC28H31N2O9/h30H/q+1
InChI_3D	1S/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/p+1/t14-,15-,16-,20-,21+/m0/s1
AuxInfo	1/1/N:23,22,21,24,26,25,27,15,28,14,6,5,3,20,19,17,4,2,1,16,18,11,9,13,12,10,8,7,29,30,37,36,33,31,35,34,32,39,38/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s7;s3s6;s4s8;s1;;s3;s2;s4;s13;s15s16;s18;s5;s6;s14;;;;s14s20;s17;s16s18s24;s17s19s20;d9;d10;d11;d12;d13;d14;s28;s7s25;s8s26;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;s30;/rC:;-.5,-.866,0;-2.1375,-3.0093,0;-2.4795,-3.949,0;1.5,-.866,0;-.2091,-5.3074,0;1,-1.7321,0;-.8519,-4.5414,0;1,0,0;0,-1.7321,0;.7757,-5.1338,0;-1.8367,-4.715,0;-4.9491,-3.4303,0;-6.9837,-5.7586,0;-1.1527,-2.8356,0;-1.5,-.866,0;-3.4643,-4.1226,0;-4.4491,-4.2963,0;-1.3264,-1.8508,0;-4.2755,-5.2811,0;3.25,-.866,0;-.5512,-6.2471,0;-7.6265,-4.9926,0;-2.5741,-5.8118,0;2.5,-2.5981,0;.4749,-3.428,0;-5.9989,-5.585,0;-3.7682,-2.3992,0;-3.4491,-4.2963,0;-3.2907,-5.1074,0;1.5,.866,0;-.5,-2.5981,0;1.1177,-4.1941,0;-2.1788,-5.6547,0;-5.9491,-3.4303,0;-7.3257,-6.6983,0;-3.9419,-1.4144,0;1.5,-2.5981,0;-.5099,-3.6017,0;-.6603,-2.7488,0;-1.0659,-3.328,0;-1.9698,-1.037,0;-3.9567,-4.2095,0;-4.919,-4.4673,0;-1.8188,-1.9377,0;-4.1887,-5.7735,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-.0813,-6.4181,0;-.7222,-6.717,0;-1.021,-6.0761,0;-8.0095,-5.314,0;-7.2435,-4.6712,0;-7.9479,-4.6095,0;-3.0072,-6.0618,0;-2.3241,-6.2448,0;-2.1411,-5.5618,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;.5617,-3.9204,0;.3881,-2.9356,0;.9673,-3.3412,0;-6.0857,-5.0926,0;-5.9121,-6.0774,0;-3.2758,-2.3124,0;-4.2606,-2.486,0;-3.5588,-1.093,0;-3.2039,-5.5998,0;
Duplicates	CHEMBL5187702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p7.sdf