CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100724_p7 (766)

Formula C₂₉H₃₂N₄O₅

MW 516.6

InChIKey JODNVGYVQPMCKV-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 3.2774

PSA 131.5

MR 151.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.92367

PM7_Total_Energy_ev -6214.03221

PM7_Electronic_Energy_ev -66325.92419

PM7_Dipole_Debye 8.69262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 434.82

PM7_COSMO_Volue_cubic_ang 608.78

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.4867768691588785

OPENEYE_Name 3-[[4-[[[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]ammonio]methyl]piperidine-1-carbonyl]amino]benzoate

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CCN(CC4)C(=O)Nc5cccc(c5)C(=O)[O-])O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]CC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O

InChI 1/C29H32N4O5/c34-22(18-38-26-10-4-9-25-27(26)23-7-1-2-8-24(23)32-25)17-30-16-19-11-13-33(14-12-19)29(37)31-21-6-3-5-20(15-21)28(35)36/h1-10,15,19,22,30,32,34H,11-14,16-18H2,(H,31,37)(H,35,36)/f/h30-31H

InChI_3D 1S/C29H32N4O5/c34-22(18-38-26-10-4-9-25-27(26)23-7-1-2-8-24(23)32-25)17-30-16-19-11-13-33(14-12-19)29(37)31-21-6-3-5-20(15-21)28(35)36/h1-10,15,19,22,30,32,34H,11-14,16-18H2,(H,31,37)(H,35,36)/p+1/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,9,5,7,8,10,21,22,23,24,11,26,27,28,25,14,17,29,12,15,16,18,13,19,20,33,32,30,31,37,34,36,35,38/E:(11,12)(13,14)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s3;s4;;d5;s12;s6d11;d7s12;s8d13;d9s11;d10s13;s14;;;;s21;s22;s21s22;s25;;;s27s28;s15s16;s20s23s24;s17s20;s26s27;d19;d20;s19;s29;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s37;s33;/rC:.3065,-.9587,0;;7.9426,-13.2132,0;4.9434,-.0258,0;1.2916,-1.175,0;8.823,-13.6874,0;.6786,.7423,0;4.2719,.7349,0;7.9158,-12.2083,0;4.6229,-.9863,0;9.6501,-12.1621,0;1.9631,-.4291,0;2.9631,-.4326,0;9.6769,-13.1669,0;1.6566,.5296,0;3.2835,.528,0;8.7694,-11.6777,0;3.631,-1.1862,0;10.5553,-13.645,0;7.8637,-10.2013,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;6.6245,-5.8808,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;8.7428,-10.6781,0;5.9623,-5.1315,0;10.5805,-14.6446,0;7.0113,-10.7242,0;11.4084,-13.1233,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;7.5167,-13.4753,0;5.4334,.0738,0;1.4445,-1.651,0;8.8363,-14.1872,0;.527,1.2188,0;4.4295,1.2094,0;7.4755,-11.9713,0;4.954,-1.3609,0;10.0771,-11.9019,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;6.2499,-6.2119,0;6.9992,-5.5496,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;9.169,-10.4166,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;

Duplicates CHEMBL100724_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.sdf

Formula	C₂₉H₃₂N₄O₅
MW	516.6
InChIKey	JODNVGYVQPMCKV-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	3.2774
PSA	131.5
MR	151.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.92367
PM7_Total_Energy_ev	-6214.03221
PM7_Electronic_Energy_ev	-66325.92419
PM7_Dipole_Debye	8.69262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	434.82
PM7_COSMO_Volue_cubic_ang	608.78
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.4867768691588785
OPENEYE_Name	3-[[4-[[[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]ammonio]methyl]piperidine-1-carbonyl]amino]benzoate
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CCN(CC4)C(=O)Nc5cccc(c5)C(=O)[O-])O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)C[NH2+]CC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O
InChI	1/C29H32N4O5/c34-22(18-38-26-10-4-9-25-27(26)23-7-1-2-8-24(23)32-25)17-30-16-19-11-13-33(14-12-19)29(37)31-21-6-3-5-20(15-21)28(35)36/h1-10,15,19,22,30,32,34H,11-14,16-18H2,(H,31,37)(H,35,36)/f/h30-31H
InChI_3D	1S/C29H32N4O5/c34-22(18-38-26-10-4-9-25-27(26)23-7-1-2-8-24(23)32-25)17-30-16-19-11-13-33(14-12-19)29(37)31-21-6-3-5-20(15-21)28(35)36/h1-10,15,19,22,30,32,34H,11-14,16-18H2,(H,31,37)(H,35,36)/p+1/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,9,5,7,8,10,21,22,23,24,11,26,27,28,25,14,17,29,12,15,16,18,13,19,20,33,32,30,31,37,34,36,35,38/E:(11,12)(13,14)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s3;s4;;d5;s12;s6d11;d7s12;s8d13;d9s11;d10s13;s14;;;;s21;s22;s21s22;s25;;;s27s28;s15s16;s20s23s24;s17s20;s26s27;d19;d20;s19;s29;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s37;s33;/rC:.3065,-.9587,0;;7.9426,-13.2132,0;4.9434,-.0258,0;1.2916,-1.175,0;8.823,-13.6874,0;.6786,.7423,0;4.2719,.7349,0;7.9158,-12.2083,0;4.6229,-.9863,0;9.6501,-12.1621,0;1.9631,-.4291,0;2.9631,-.4326,0;9.6769,-13.1669,0;1.6566,.5296,0;3.2835,.528,0;8.7694,-11.6777,0;3.631,-1.1862,0;10.5553,-13.645,0;7.8637,-10.2013,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;6.6245,-5.8808,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;8.7428,-10.6781,0;5.9623,-5.1315,0;10.5805,-14.6446,0;7.0113,-10.7242,0;11.4084,-13.1233,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;7.5167,-13.4753,0;5.4334,.0738,0;1.4445,-1.651,0;8.8363,-14.1872,0;.527,1.2188,0;4.4295,1.2094,0;7.4755,-11.9713,0;4.954,-1.3609,0;10.0771,-11.9019,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;6.2499,-6.2119,0;6.9992,-5.5496,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;9.169,-10.4166,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;
Duplicates	CHEMBL100724_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p7.sdf