CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100724_p0 (765)

Formula C₂₉H₃₂N₄O₅

MW 516.6

InChIKey JODNVGYVQPMCKV-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.73

logP 4.6945

PSA 126.92

MR 150.595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.56161

PM7_Total_Energy_ev -6214.83963

PM7_Electronic_Energy_ev -60565.86659

PM7_Dipole_Debye 7.58222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 495.72

PM7_COSMO_Volue_cubic_ang 630.34

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.6786426070562888

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

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)C(=O)Nc5cccc(c5)C(=O)O)O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(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/h31,35H

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)/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:1,2,3,4,6,9,5,7,8,10,21,22,23,24,11,26,27,28,25,14,17,29,12,15,16,18,13,19,20,33,32,30,31,37,36,34,35,38/E:(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:.3065,-.9587,0;;-.0466,-10.8873,0;4.9434,-.0258,0;1.2916,-1.175,0;-.017,-11.8869,0;.6786,.7423,0;4.2719,.7349,0;.8103,-10.3617,0;4.6229,-.9863,0;1.7175,-11.8406,0;1.9631,-.4291,0;2.9631,-.4326,0;.8607,-12.3662,0;1.6566,.5296,0;3.2835,.528,0;1.6966,-10.8357,0;3.631,-1.1862,0;.8859,-13.3659,0;2.5224,-9.3131,0;5.118,-8.7385,0;4.2107,-7.2596,0;4.2611,-9.2642,0;3.3539,-7.7853,0;5.0884,-7.7389,0;5.6445,-6.0796,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;3.3748,-8.7902,0;2.549,-10.3128,0;5.9623,-5.1315,0;.0327,-13.8876,0;1.6433,-8.8364,0;1.7642,-13.8439,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;-.4864,-10.6496,0;5.4334,.0738,0;1.4445,-1.651,0;-.4432,-12.1484,0;.527,1.2188,0;4.4295,1.2094,0;.7955,-9.8619,0;4.954,-1.3609,0;2.1563,-12.0803,0;5.6077,-8.6377,0;5.3019,-9.2035,0;3.8796,-6.885,0;4.5225,-6.8688,0;4.5934,-9.6378,0;3.9516,-9.6568,0;2.8636,-7.8833,0;3.1713,-7.3198,0;5.583,-7.8121,0;5.1704,-5.9208,0;6.1186,-6.2385,0;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;2.9886,-10.5511,0;6.4523,-5.032,0;1.7768,-14.3438,0;3.9879,-4.7852,0;

Duplicates CHEMBL100724_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.sdf

Formula	C₂₉H₃₂N₄O₅
MW	516.6
InChIKey	JODNVGYVQPMCKV-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.73
logP	4.6945
PSA	126.92
MR	150.595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.56161
PM7_Total_Energy_ev	-6214.83963
PM7_Electronic_Energy_ev	-60565.86659
PM7_Dipole_Debye	7.58222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	495.72
PM7_COSMO_Volue_cubic_ang	630.34
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.6786426070562888
OPENEYE_Name	3-[[4-[[[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]amino]methyl]piperidine-1-carbonyl]amino]benzoic acid
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)C(=O)Nc5cccc(c5)C(=O)O)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(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/h31,35H
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)/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:1,2,3,4,6,9,5,7,8,10,21,22,23,24,11,26,27,28,25,14,17,29,12,15,16,18,13,19,20,33,32,30,31,37,36,34,35,38/E:(11,12)(13,14)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:.3065,-.9587,0;;-.0466,-10.8873,0;4.9434,-.0258,0;1.2916,-1.175,0;-.017,-11.8869,0;.6786,.7423,0;4.2719,.7349,0;.8103,-10.3617,0;4.6229,-.9863,0;1.7175,-11.8406,0;1.9631,-.4291,0;2.9631,-.4326,0;.8607,-12.3662,0;1.6566,.5296,0;3.2835,.528,0;1.6966,-10.8357,0;3.631,-1.1862,0;.8859,-13.3659,0;2.5224,-9.3131,0;5.118,-8.7385,0;4.2107,-7.2596,0;4.2611,-9.2642,0;3.3539,-7.7853,0;5.0884,-7.7389,0;5.6445,-6.0796,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;3.3748,-8.7902,0;2.549,-10.3128,0;5.9623,-5.1315,0;.0327,-13.8876,0;1.6433,-8.8364,0;1.7642,-13.8439,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;-.4864,-10.6496,0;5.4334,.0738,0;1.4445,-1.651,0;-.4432,-12.1484,0;.527,1.2188,0;4.4295,1.2094,0;.7955,-9.8619,0;4.954,-1.3609,0;2.1563,-12.0803,0;5.6077,-8.6377,0;5.3019,-9.2035,0;3.8796,-6.885,0;4.5225,-6.8688,0;4.5934,-9.6378,0;3.9516,-9.6568,0;2.8636,-7.8833,0;3.1713,-7.3198,0;5.583,-7.8121,0;5.1704,-5.9208,0;6.1186,-6.2385,0;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;2.9886,-10.5511,0;6.4523,-5.032,0;1.7768,-14.3438,0;3.9879,-4.7852,0;
Duplicates	CHEMBL100724_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100724_p0.sdf