CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106115_p7 (6417)

Formula C₃₄H₄₆N₆O₃

MW 586.78

InChIKey ODYQQLBOZJWPOI-FSAIEQCJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.1

logP 4.929

PSA 86.29

MR 180.033

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.51019

PM7_Total_Energy_ev -6784.39913

PM7_Electronic_Energy_ev -72108.41797

PM7_Dipole_Debye 23.38035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.226

PM7_LUMO_Energy_ev -5.278

PM7_COSMO_Area_square_ang 619.25

PM7_COSMO_Volue_cubic_ang 748.62

PM7_Electron_Affinity_ev 5.278

PM7_Ionization_Energy_ev 12.226

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -8.752

PM7_Electronigativity_ev 8.752

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 11.024396085204375

OPENEYE_Name [5-[3-~{tert}-butyl-5-[[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]carbamoylamino]pyrazol-1-yl]-2-methyl-phenyl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(c(c5)C[NH+](C)C)C)C(C)(C)C

Canonical_SMILES C[NH+](Cc1cc(ccc1C)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1)C(C)(C)C)C

InChI 1/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/p+2/fC34H46N6O3/h35-36,38-39H/q+2

InChI_3D 1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/p+2

AuxInfo 1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,21,22,32,23,24,33,9,10,31,13,14,15,11,12,16,17,18,19,20,34,38,39,35,40,37,36,41,42,43/E:(2,3,4)(5,6)(15,16)(18,19)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;;d3;d4s11;s5;s9d13;s6d9;d7s11;d8s12;s10;d10;;;;s21;s22;s13;;;;;;s14;;s32;s18s26s27s28;d18;s15s19s35;s21s22s32;s16s20;s19s20;s29s30s31;d20;s23s24;s17s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s37;s40;/rC:-.0313,-4.8326,0;.3161,-3.8888,0;.6112,-5.5996,0;1.306,-3.7121,0;-.0739,-10.7111,0;.8596,-10.3382,0;3.2304,-6.0309,0;3.5766,-5.0866,0;1.5032,-11.9494,0;3.8279,-9.5466,0;1.5989,-5.4327,0;1.9451,-4.4884,0;-.2141,-11.7012,0;.5697,-12.3223,0;1.6528,-10.9555,0;2.2399,-6.2002,0;2.9322,-4.3119,0;4.1976,-10.4757,0;2.8286,-9.614,0;2.5343,-7.9071,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.1428,-12.0722,0;6.1387,-9.9329,0;5.6507,-11.8725,0;6.8645,-11.1467,0;1.2701,-14.4458,0;.1361,-15.2908,0;.4251,-13.3118,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.8947,-10.9027,0;3.4319,-11.1194,0;2.5815,-10.5846,0;.8675,-.4975,0;1.8944,-7.1386,0;2.1887,-8.8455,0;.2806,-14.3013,0;3.5197,-7.7372,0;.8675,1.5129,0;3.2752,-3.3725,0;-.5239,-4.9183,0;-.005,-3.5056,0;.4384,-6.0687,0;1.4787,-3.2429,0;-.4671,-10.4023,0;.9297,-9.8432,0;3.5503,-6.4151,0;4.0693,-5.0015,0;1.895,-12.26,0;4.0945,-9.1236,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.9573,-12.5365,0;-1.3283,-11.6078,0;-1.6071,-12.2576,0;5.6539,-9.8109,0;6.6236,-10.0549,0;6.2607,-9.448,0;6.1356,-11.9945,0;5.1659,-11.7505,0;5.5287,-12.3573,0;6.9865,-10.6618,0;6.7425,-11.6316,0;7.3494,-11.2687,0;1.3424,-13.9511,0;1.1979,-14.9406,0;1.7649,-14.5181,0;-.3587,-15.2185,0;.6309,-15.3631,0;.0638,-15.7856,0;.9199,-13.3841,0;-.0696,-13.2395,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.4016,-7.2236,0;1.696,-8.9305,0;.5465,-.8808,0;-.2141,-14.229,0;

Duplicates CHEMBL106115_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.sdf

Formula	C₃₄H₄₆N₆O₃
MW	586.78
InChIKey	ODYQQLBOZJWPOI-FSAIEQCJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.1
logP	4.929
PSA	86.29
MR	180.033
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.51019
PM7_Total_Energy_ev	-6784.39913
PM7_Electronic_Energy_ev	-72108.41797
PM7_Dipole_Debye	23.38035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.226
PM7_LUMO_Energy_ev	-5.278
PM7_COSMO_Area_square_ang	619.25
PM7_COSMO_Volue_cubic_ang	748.62
PM7_Electron_Affinity_ev	5.278
PM7_Ionization_Energy_ev	12.226
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-8.752
PM7_Electronigativity_ev	8.752
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	11.024396085204375
OPENEYE_Name	[5-[3-~{tert}-butyl-5-[[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]carbamoylamino]pyrazol-1-yl]-2-methyl-phenyl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(c(c5)C[NH+](C)C)C)C(C)(C)C
Canonical_SMILES	C[NH+](Cc1cc(ccc1C)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1)C(C)(C)C)C
InChI	1/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/p+2/fC34H46N6O3/h35-36,38-39H/q+2
InChI_3D	1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/p+2
AuxInfo	1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,21,22,32,23,24,33,9,10,31,13,14,15,11,12,16,17,18,19,20,34,38,39,35,40,37,36,41,42,43/E:(2,3,4)(5,6)(15,16)(18,19)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;;d3;d4s11;s5;s9d13;s6d9;d7s11;d8s12;s10;d10;;;;s21;s22;s13;;;;;;s14;;s32;s18s26s27s28;d18;s15s19s35;s21s22s32;s16s20;s19s20;s29s30s31;d20;s23s24;s17s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;s37;s40;/rC:-.0313,-4.8326,0;.3161,-3.8888,0;.6112,-5.5996,0;1.306,-3.7121,0;-.0739,-10.7111,0;.8596,-10.3382,0;3.2304,-6.0309,0;3.5766,-5.0866,0;1.5032,-11.9494,0;3.8279,-9.5466,0;1.5989,-5.4327,0;1.9451,-4.4884,0;-.2141,-11.7012,0;.5697,-12.3223,0;1.6528,-10.9555,0;2.2399,-6.2002,0;2.9322,-4.3119,0;4.1976,-10.4757,0;2.8286,-9.614,0;2.5343,-7.9071,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.1428,-12.0722,0;6.1387,-9.9329,0;5.6507,-11.8725,0;6.8645,-11.1467,0;1.2701,-14.4458,0;.1361,-15.2908,0;.4251,-13.3118,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.8947,-10.9027,0;3.4319,-11.1194,0;2.5815,-10.5846,0;.8675,-.4975,0;1.8944,-7.1386,0;2.1887,-8.8455,0;.2806,-14.3013,0;3.5197,-7.7372,0;.8675,1.5129,0;3.2752,-3.3725,0;-.5239,-4.9183,0;-.005,-3.5056,0;.4384,-6.0687,0;1.4787,-3.2429,0;-.4671,-10.4023,0;.9297,-9.8432,0;3.5503,-6.4151,0;4.0693,-5.0015,0;1.895,-12.26,0;4.0945,-9.1236,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.9573,-12.5365,0;-1.3283,-11.6078,0;-1.6071,-12.2576,0;5.6539,-9.8109,0;6.6236,-10.0549,0;6.2607,-9.448,0;6.1356,-11.9945,0;5.1659,-11.7505,0;5.5287,-12.3573,0;6.9865,-10.6618,0;6.7425,-11.6316,0;7.3494,-11.2687,0;1.3424,-13.9511,0;1.1979,-14.9406,0;1.7649,-14.5181,0;-.3587,-15.2185,0;.6309,-15.3631,0;.0638,-15.7856,0;.9199,-13.3841,0;-.0696,-13.2395,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.4016,-7.2236,0;1.696,-8.9305,0;.5465,-.8808,0;-.2141,-14.229,0;
Duplicates	CHEMBL106115_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p7.sdf