CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185834_p7 (2527639)

Formula C₄₀H₄₅N₁₁O₂

MW 711.87

InChIKey XYSUKONPSNPCOS-HILOFZFGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.27

logP 3.1271

PSA 144.29

MR 209.267

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 444.18819

PM7_Total_Energy_ev -8142.84531

PM7_Electronic_Energy_ev -83296.2658

PM7_Dipole_Debye 36.18285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev -4.533

PM7_COSMO_Area_square_ang 741.41

PM7_COSMO_Volue_cubic_ang 866.56

PM7_Electron_Affinity_ev 4.533

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 6.106

PM7_Global_Hardness_ev 3.053

PM7_Global_Softness_ev 0.32754667540124466

PM7_Chemical_Potential_ev -7.586

PM7_Electronigativity_ev 7.586

PM7_Back_Donation_Energy_ev -0.76325

PM7_Electrophilicity_ev 9.424729118899442

OPENEYE_Name 3-[[4-[4-[6-[1-[4-[3-(dimethylammonio)propylcarbamoyl]phenyl]triazol-4-yl]-9~{H}-carbazol-3-yl]triazol-1-yl]benzoyl]amino]propyl-dimethyl-ammonium

SMILES c1cc2c(cc1c3cn(nn3)c4ccc(cc4)C(=O)NCCC[NH+](C)C)c5cc(ccc5[nH]2)c6cn(nn6)c7ccc(cc7)C(=O)NCCC[NH+](C)C

Canonical_SMILES O=C(c1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c1cc(ccc1[nH]2)c1nnn(c1)c1ccc(cc1)C(=O)NCCC[NH+](C)C)NCCC[NH+](C)C

InChI 1/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/p+2/fC40H45N11O2/h41-42,48-49H/q+2

InChI_3D 1S/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/p+2

AuxInfo 1/1/N:31,32,33,34,35,36,3,4,5,6,1,2,9,10,11,12,7,8,37,38,39,40,13,14,15,16,21,22,19,20,25,26,17,18,23,24,27,28,29,30,48,49,45,41,42,43,44,50,51,46,47,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(44,45)(46,47)(48,49)(50,51)(52,53)/gE:(1,2)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;d5;s6;;;;;s13;s14s17;s1d13;s2d14;s3d4;s5d6;s7d17;s8d18;s9d10;s11d12;d15s19;d16s20;s21;s22;;;;;;;s35;s36;s35;s36;s27;s28;d41;d42;s23s24;s15s25s43;s16s26s44;s29s37;s30s38;s31s32s39;s33s34s40;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s48;s49;s50;s51;/rC:;4.9434,-.0258,0;-4.0666,-3.8502,0;-4.4128,-2.1501,0;7.025,-5.6461,0;5.2975,-5.8066,0;.6786,.7423,0;4.2719,.7349,0;-3.0816,-3.6496,0;-3.4278,-1.9495,0;6.932,-4.6452,0;5.2045,-4.8058,0;1.2916,-1.175,0;3.631,-1.1862,0;-1.3609,-1.5891,0;5.0695,-2.712,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;-4.7272,-3.0994,0;6.2073,-6.2218,0;1.6566,.5296,0;3.2835,.528,0;-2.7572,-2.6982,0;6.0213,-4.22,0;-.3669,-1.698,0;5.2851,-1.7356,0;-5.707,-3.2989,0;6.2998,-7.2175,0;-10.4889,-2.3683,0;-11.2692,-3.5478,0;4.858,-11.8708,0;5.9463,-12.774,0;-8.3296,-2.9492,0;5.6687,-9.7869,0;-7.3497,-2.7496,0;5.5762,-8.7912,0;-9.3095,-3.1487,0;5.7612,-10.7826,0;-.1655,-2.6791,0;6.2822,-1.6414,0;-1.0352,-3.1758,0;6.6821,-2.5597,0;2.4666,1.122,0;-1.7773,-2.4987,0;5.9288,-3.2243,0;-6.3698,-2.5501,0;5.4837,-7.7954,0;-10.2894,-3.3482,0;5.8538,-11.7783,0;-6.0242,-4.2473,0;7.2083,-7.6352,0;-.4884,.107,0;5.4334,.0738,0;-4.2258,-4.3241,0;-4.7447,-1.7761,0;7.479,-5.8557,0;4.8899,-6.0962,0;.527,1.2188,0;4.4295,1.2094,0;-2.7513,-4.025,0;-3.2706,-1.4748,0;7.3409,-4.3575,0;4.7496,-4.5982,0;1.4445,-1.651,0;3.4721,-1.6603,0;-1.6076,-1.1543,0;4.6105,-2.9103,0;-9.999,-2.2686,0;-10.9788,-2.4681,0;-10.5887,-1.8784,0;-11.369,-3.0578,0;-11.1695,-4.0377,0;-11.7592,-3.6475,0;4.8118,-11.3729,0;4.9043,-12.3687,0;4.3602,-11.9171,0;5.4484,-12.8203,0;6.4441,-12.7277,0;5.9925,-13.2719,0;-8.4293,-2.4592,0;-8.2298,-3.4391,0;5.1709,-9.8331,0;6.1666,-9.7406,0;-7.2499,-3.2396,0;-7.4495,-2.2597,0;6.0741,-8.7449,0;5.0784,-8.8374,0;-9.4092,-2.6587,0;-9.2097,-3.6386,0;5.2634,-10.8288,0;6.2591,-10.7363,0;2.4659,1.622,0;-6.2112,-2.0759,0;5.0294,-7.5866,0;-10.1896,-3.8382,0;6.3516,-11.732,0;

Duplicates CHEMBL5185834_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.sdf

Formula	C₄₀H₄₅N₁₁O₂
MW	711.87
InChIKey	XYSUKONPSNPCOS-HILOFZFGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.27
logP	3.1271
PSA	144.29
MR	209.267
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	444.18819
PM7_Total_Energy_ev	-8142.84531
PM7_Electronic_Energy_ev	-83296.2658
PM7_Dipole_Debye	36.18285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	-4.533
PM7_COSMO_Area_square_ang	741.41
PM7_COSMO_Volue_cubic_ang	866.56
PM7_Electron_Affinity_ev	4.533
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	6.106
PM7_Global_Hardness_ev	3.053
PM7_Global_Softness_ev	0.32754667540124466
PM7_Chemical_Potential_ev	-7.586
PM7_Electronigativity_ev	7.586
PM7_Back_Donation_Energy_ev	-0.76325
PM7_Electrophilicity_ev	9.424729118899442
OPENEYE_Name	3-[[4-[4-[6-[1-[4-[3-(dimethylammonio)propylcarbamoyl]phenyl]triazol-4-yl]-9~{H}-carbazol-3-yl]triazol-1-yl]benzoyl]amino]propyl-dimethyl-ammonium
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)C(=O)NCCC[NH+](C)C)c5cc(ccc5[nH]2)c6cn(nn6)c7ccc(cc7)C(=O)NCCC[NH+](C)C
Canonical_SMILES	O=C(c1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c1cc(ccc1[nH]2)c1nnn(c1)c1ccc(cc1)C(=O)NCCC[NH+](C)C)NCCC[NH+](C)C
InChI	1/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/p+2/fC40H45N11O2/h41-42,48-49H/q+2
InChI_3D	1S/C40H43N11O2/c1-48(2)21-5-19-41-39(52)27-7-13-31(14-8-27)50-25-37(44-46-50)29-11-17-35-33(23-29)34-24-30(12-18-36(34)43-35)38-26-51(47-45-38)32-15-9-28(10-16-32)40(53)42-20-6-22-49(3)4/h7-18,23-26,43H,5-6,19-22H2,1-4H3,(H,41,52)(H,42,53)/p+2
AuxInfo	1/1/N:31,32,33,34,35,36,3,4,5,6,1,2,9,10,11,12,7,8,37,38,39,40,13,14,15,16,21,22,19,20,25,26,17,18,23,24,27,28,29,30,48,49,45,41,42,43,44,50,51,46,47,52,53/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(44,45)(46,47)(48,49)(50,51)(52,53)/gE:(1,2)/F:m/E:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;d3;s4;d5;s6;;;;;s13;s14s17;s1d13;s2d14;s3d4;s5d6;s7d17;s8d18;s9d10;s11d12;d15s19;d16s20;s21;s22;;;;;;;s35;s36;s35;s36;s27;s28;d41;d42;s23s24;s15s25s43;s16s26s44;s29s37;s30s38;s31s32s39;s33s34s40;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s48;s49;s50;s51;/rC:;4.9434,-.0258,0;-4.0666,-3.8502,0;-4.4128,-2.1501,0;7.025,-5.6461,0;5.2975,-5.8066,0;.6786,.7423,0;4.2719,.7349,0;-3.0816,-3.6496,0;-3.4278,-1.9495,0;6.932,-4.6452,0;5.2045,-4.8058,0;1.2916,-1.175,0;3.631,-1.1862,0;-1.3609,-1.5891,0;5.0695,-2.712,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;4.6229,-.9863,0;-4.7272,-3.0994,0;6.2073,-6.2218,0;1.6566,.5296,0;3.2835,.528,0;-2.7572,-2.6982,0;6.0213,-4.22,0;-.3669,-1.698,0;5.2851,-1.7356,0;-5.707,-3.2989,0;6.2998,-7.2175,0;-10.4889,-2.3683,0;-11.2692,-3.5478,0;4.858,-11.8708,0;5.9463,-12.774,0;-8.3296,-2.9492,0;5.6687,-9.7869,0;-7.3497,-2.7496,0;5.5762,-8.7912,0;-9.3095,-3.1487,0;5.7612,-10.7826,0;-.1655,-2.6791,0;6.2822,-1.6414,0;-1.0352,-3.1758,0;6.6821,-2.5597,0;2.4666,1.122,0;-1.7773,-2.4987,0;5.9288,-3.2243,0;-6.3698,-2.5501,0;5.4837,-7.7954,0;-10.2894,-3.3482,0;5.8538,-11.7783,0;-6.0242,-4.2473,0;7.2083,-7.6352,0;-.4884,.107,0;5.4334,.0738,0;-4.2258,-4.3241,0;-4.7447,-1.7761,0;7.479,-5.8557,0;4.8899,-6.0962,0;.527,1.2188,0;4.4295,1.2094,0;-2.7513,-4.025,0;-3.2706,-1.4748,0;7.3409,-4.3575,0;4.7496,-4.5982,0;1.4445,-1.651,0;3.4721,-1.6603,0;-1.6076,-1.1543,0;4.6105,-2.9103,0;-9.999,-2.2686,0;-10.9788,-2.4681,0;-10.5887,-1.8784,0;-11.369,-3.0578,0;-11.1695,-4.0377,0;-11.7592,-3.6475,0;4.8118,-11.3729,0;4.9043,-12.3687,0;4.3602,-11.9171,0;5.4484,-12.8203,0;6.4441,-12.7277,0;5.9925,-13.2719,0;-8.4293,-2.4592,0;-8.2298,-3.4391,0;5.1709,-9.8331,0;6.1666,-9.7406,0;-7.2499,-3.2396,0;-7.4495,-2.2597,0;6.0741,-8.7449,0;5.0784,-8.8374,0;-9.4092,-2.6587,0;-9.2097,-3.6386,0;5.2634,-10.8288,0;6.2591,-10.7363,0;2.4659,1.622,0;-6.2112,-2.0759,0;5.0294,-7.5866,0;-10.1896,-3.8382,0;6.3516,-11.732,0;
Duplicates	CHEMBL5185834_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185834_p7.sdf