CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189850_p7 (2531986)

Formula C₃₄H₅₀NO₉

MW 616.77

InChIKey NPFSSZZQGFFNOF-PEIBEVIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 4.6833

PSA 125.19

MR 169.662

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.41717

PM7_Total_Energy_ev -7689.19495

PM7_Electronic_Energy_ev -92360.74577

PM7_Dipole_Debye 17.86416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -3.125

PM7_COSMO_Area_square_ang 556.12

PM7_COSMO_Volue_cubic_ang 780.38

PM7_Electron_Affinity_ev 3.125

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -7.2905

PM7_Electronigativity_ev 7.2905

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 6.3799532169007325

OPENEYE_Name ~{O}4-heptyl ~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate

SMILES c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OCCCCCCC)(CCC(C)(C)O)O

Canonical_SMILES CCCCCCCOC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CC[N@H+]3CCC2)OC)(CCC(O)(C)C)O

InChI 1/C34H49NO9/c1-5-6-7-8-9-17-41-28(36)21-34(39,14-13-32(2,3)38)31(37)44-30-27(40-4)20-33-12-10-15-35(33)16-11-23-18-25-26(43-22-42-25)19-24(23)29(30)33/h18-20,29-30,38-39H,5-17,21-22H2,1-4H3/p+1/fC34H50NO9/h35H/q+1

InChI_3D 1S/C34H49NO9/c1-5-6-7-8-9-17-41-28(36)21-34(39,14-13-32(2,3)38)31(37)44-30-27(40-4)20-33-12-10-15-35(33)16-11-23-18-25-26(43-22-42-25)19-24(23)29(30)33/h18-20,29-30,38-39H,5-17,21-22H2,1-4H3/p+1/t29-,30-,33+,34-/m1/s1

AuxInfo 1/1/N:20,21,22,23,25,26,27,28,29,12,11,13,31,30,15,14,32,1,2,7,24,16,3,4,5,6,8,9,17,18,10,34,19,33,35,36,37,41,40,42,44,38,39,43/E:(2,3)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;s20;s25;s26;s27;s28;;s30;s29;s10s24s30;s21s22s31;s14s15s19;d9;d10;s5s16;s6s16;s33;s34;s8s23;s10s18;s9s32;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;s41;s35;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;3.9923,-3.0801,0;1.8989,-3.8661,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;8.4588,3.0068,0;5.5113,-5.8537,0;4.1509,-7.3198,0;-.5539,-6.6861,0;3.3121,-3.8132,0;7.7786,2.2737,0;7.0984,1.5407,0;6.4182,.8076,0;5.7381,.0746,0;5.0579,-.6585,0;3.365,-5.2264,0;4.0981,-5.9066,0;4.3777,-1.3915,0;2.632,-4.5462,0;4.8311,-6.5868,0;-2.1472,-2.3944,0;4.9672,-3.3027,0;2.1214,-2.8911,0;1.6691,.7431,0;2.4781,-.6581,0;1.9518,-5.2793,0;5.5642,-7.2669,0;.1263,-5.953,0;.9433,-4.1608,0;3.6975,-2.1246,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;8.8253,2.6667,0;8.0922,3.3469,0;8.7988,3.3733,0;5.8778,-6.1938,0;5.1448,-5.5136,0;5.8514,-5.4872,0;4.5175,-7.6599,0;3.7844,-6.9797,0;3.8108,-7.6863,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;2.9456,-3.4731,0;3.6786,-4.1533,0;7.4121,2.6138,0;8.1451,1.9337,0;6.7319,1.8808,0;7.4649,1.2006,0;6.0517,1.1477,0;6.7848,.4676,0;5.3715,.4147,0;6.1046,-.2655,0;4.6914,-.3184,0;5.4244,-.9985,0;3.7051,-4.8599,0;3.0249,-5.5929,0;4.4381,-5.5401,0;3.758,-6.2731,0;4.0112,-1.0514,0;4.7442,-1.7316,0;1.4643,-5.168,0;6.0419,-7.1196,0;-1.7141,-2.1444,0;

Duplicates CHEMBL5189850_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.sdf

Formula	C₃₄H₅₀NO₉
MW	616.77
InChIKey	NPFSSZZQGFFNOF-PEIBEVIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	4.6833
PSA	125.19
MR	169.662
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.41717
PM7_Total_Energy_ev	-7689.19495
PM7_Electronic_Energy_ev	-92360.74577
PM7_Dipole_Debye	17.86416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-3.125
PM7_COSMO_Area_square_ang	556.12
PM7_COSMO_Volue_cubic_ang	780.38
PM7_Electron_Affinity_ev	3.125
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-7.2905
PM7_Electronigativity_ev	7.2905
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	6.3799532169007325
OPENEYE_Name	~{O}4-heptyl ~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate
SMILES	c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OCCCCCCC)(CCC(C)(C)O)O
Canonical_SMILES	CCCCCCCOC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CC[N@H+]3CCC2)OC)(CCC(O)(C)C)O
InChI	1/C34H49NO9/c1-5-6-7-8-9-17-41-28(36)21-34(39,14-13-32(2,3)38)31(37)44-30-27(40-4)20-33-12-10-15-35(33)16-11-23-18-25-26(43-22-42-25)19-24(23)29(30)33/h18-20,29-30,38-39H,5-17,21-22H2,1-4H3/p+1/fC34H50NO9/h35H/q+1
InChI_3D	1S/C34H49NO9/c1-5-6-7-8-9-17-41-28(36)21-34(39,14-13-32(2,3)38)31(37)44-30-27(40-4)20-33-12-10-15-35(33)16-11-23-18-25-26(43-22-42-25)19-24(23)29(30)33/h18-20,29-30,38-39H,5-17,21-22H2,1-4H3/p+1/t29-,30-,33+,34-/m1/s1
AuxInfo	1/1/N:20,21,22,23,25,26,27,28,29,12,11,13,31,30,15,14,32,1,2,7,24,16,3,4,5,6,8,9,17,18,10,34,19,33,35,36,37,41,40,42,44,38,39,43/E:(2,3)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;s20;s25;s26;s27;s28;;s30;s29;s10s24s30;s21s22s31;s14s15s19;d9;d10;s5s16;s6s16;s33;s34;s8s23;s10s18;s9s32;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s40;s41;s35;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;3.9923,-3.0801,0;1.8989,-3.8661,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;8.4588,3.0068,0;5.5113,-5.8537,0;4.1509,-7.3198,0;-.5539,-6.6861,0;3.3121,-3.8132,0;7.7786,2.2737,0;7.0984,1.5407,0;6.4182,.8076,0;5.7381,.0746,0;5.0579,-.6585,0;3.365,-5.2264,0;4.0981,-5.9066,0;4.3777,-1.3915,0;2.632,-4.5462,0;4.8311,-6.5868,0;-2.1472,-2.3944,0;4.9672,-3.3027,0;2.1214,-2.8911,0;1.6691,.7431,0;2.4781,-.6581,0;1.9518,-5.2793,0;5.5642,-7.2669,0;.1263,-5.953,0;.9433,-4.1608,0;3.6975,-2.1246,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;8.8253,2.6667,0;8.0922,3.3469,0;8.7988,3.3733,0;5.8778,-6.1938,0;5.1448,-5.5136,0;5.8514,-5.4872,0;4.5175,-7.6599,0;3.7844,-6.9797,0;3.8108,-7.6863,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;2.9456,-3.4731,0;3.6786,-4.1533,0;7.4121,2.6138,0;8.1451,1.9337,0;6.7319,1.8808,0;7.4649,1.2006,0;6.0517,1.1477,0;6.7848,.4676,0;5.3715,.4147,0;6.1046,-.2655,0;4.6914,-.3184,0;5.4244,-.9985,0;3.7051,-4.8599,0;3.0249,-5.5929,0;4.4381,-5.5401,0;3.758,-6.2731,0;4.0112,-1.0514,0;4.7442,-1.7316,0;1.4643,-5.168,0;6.0419,-7.1196,0;-1.7141,-2.1444,0;
Duplicates	CHEMBL5189850_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189850_p7.sdf