CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197588_p7 (2540469)

Formula C₃₄H₅₀N₃O₃

MW 548.79

InChIKey OGTRJMNMYXCNRS-GGJFYHJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 6.1409

PSA 64.03

MR 164.295

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.48479

PM7_Total_Energy_ev -6288.97491

PM7_Electronic_Energy_ev -75582.02793

PM7_Dipole_Debye 18.91993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -3.596

PM7_COSMO_Area_square_ang 503.17

PM7_COSMO_Volue_cubic_ang 703.03

PM7_Electron_Affinity_ev 3.596

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 6.475

PM7_Global_Hardness_ev 3.2375

PM7_Global_Softness_ev 0.3088803088803089

PM7_Chemical_Potential_ev -6.8335

PM7_Electronigativity_ev 6.8335

PM7_Back_Donation_Energy_ev -0.809375

PM7_Electrophilicity_ev 7.211848996138996

OPENEYE_Name 2-[[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]carbamoylamino]ethyl-dimethyl-ammonium

SMILES c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCC[NH+](C)C)C)C)C)C

Canonical_SMILES C[NH+](CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C)C

InChI 1/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/p+1/fC34H50N3O3/h35-37H/q+1

InChI_3D 1S/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/p+1/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:25,28,30,26,27,29,31,32,7,9,8,12,15,13,16,14,33,34,1,17,18,4,3,2,10,5,19,6,11,22,24,20,21,23,36,35,37,38,39,40/E:(7,8)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;s17;s8s10;s12s19;s13s15s19;s14s20s21;s16s17;s4;s20;s21;s22;s23;s24;;;;s33;s11s24;s11s33;s31s32s34;d11;s5s18;s6s18;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s37;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.5924,1.6276,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;2.5827,.3364,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-6.9397,.342,0;-8.0741,5.3068,0;-9.4829,5.1836,0;-7.1848,3.2552,0;-7.9508,3.898,0;-5.8264,.9848,0;-6.4187,2.6124,0;-8.7169,4.5408,0;-7.5321,1.2856,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;2.7372,.8119,0;3.0717,.2325,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.1107,-.1278,0;-6.7687,.8119,0;-7.4095,.513,0;-8.4571,5.6282,0;-7.6911,4.9854,0;-7.7527,5.6898,0;-9.1615,5.5666,0;-9.8043,4.8005,0;-9.8659,5.5049,0;-7.5062,2.8722,0;-6.8634,3.6382,0;-7.6294,4.281,0;-8.2722,3.515,0;-5.3565,1.1558,0;-5.9489,2.7834,0;-9.0383,4.1577,0;

Duplicates CHEMBL5197588_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.sdf

Formula	C₃₄H₅₀N₃O₃
MW	548.79
InChIKey	OGTRJMNMYXCNRS-GGJFYHJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	6.1409
PSA	64.03
MR	164.295
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.48479
PM7_Total_Energy_ev	-6288.97491
PM7_Electronic_Energy_ev	-75582.02793
PM7_Dipole_Debye	18.91993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-3.596
PM7_COSMO_Area_square_ang	503.17
PM7_COSMO_Volue_cubic_ang	703.03
PM7_Electron_Affinity_ev	3.596
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	6.475
PM7_Global_Hardness_ev	3.2375
PM7_Global_Softness_ev	0.3088803088803089
PM7_Chemical_Potential_ev	-6.8335
PM7_Electronigativity_ev	6.8335
PM7_Back_Donation_Energy_ev	-0.809375
PM7_Electrophilicity_ev	7.211848996138996
OPENEYE_Name	2-[[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]carbamoylamino]ethyl-dimethyl-ammonium
SMILES	c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCC[NH+](C)C)C)C)C)C
Canonical_SMILES	C[NH+](CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C)C
InChI	1/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/p+1/fC34H50N3O3/h35-37H/q+1
InChI_3D	1S/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/p+1/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:25,28,30,26,27,29,31,32,7,9,8,12,15,13,16,14,33,34,1,17,18,4,3,2,10,5,19,6,11,22,24,20,21,23,36,35,37,38,39,40/E:(7,8)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;s17;s8s10;s12s19;s13s15s19;s14s20s21;s16s17;s4;s20;s21;s22;s23;s24;;;;s33;s11s24;s11s33;s31s32s34;d11;s5s18;s6s18;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s37;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.5924,1.6276,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;2.5827,.3364,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-6.9397,.342,0;-8.0741,5.3068,0;-9.4829,5.1836,0;-7.1848,3.2552,0;-7.9508,3.898,0;-5.8264,.9848,0;-6.4187,2.6124,0;-8.7169,4.5408,0;-7.5321,1.2856,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;2.7372,.8119,0;3.0717,.2325,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.1107,-.1278,0;-6.7687,.8119,0;-7.4095,.513,0;-8.4571,5.6282,0;-7.6911,4.9854,0;-7.7527,5.6898,0;-9.1615,5.5666,0;-9.8043,4.8005,0;-9.8659,5.5049,0;-7.5062,2.8722,0;-6.8634,3.6382,0;-7.6294,4.281,0;-8.2722,3.515,0;-5.3565,1.1558,0;-5.9489,2.7834,0;-9.0383,4.1577,0;
Duplicates	CHEMBL5197588_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p7.sdf