CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194627_p0 (2537256)

Formula C₂₉H₃₇FN₄O₃

MW 508.64

InChIKey NHCJHBCCHFTXFX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 4.163

PSA 85.77

MR 148.378

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.60238

PM7_Total_Energy_ev -6158.57024

PM7_Electronic_Energy_ev -57244.13712

PM7_Dipole_Debye 9.13108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 524.59

PM7_COSMO_Volue_cubic_ang 623.39

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 3.055027504911591

OPENEYE_Name 5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-2-fluoro-phenyl]-~{N}-isopropyl-pyridine-2-carboxamide

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC(C)C)F)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES O[C@H]1CN([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(c(c1)F)c1ccc(nc1)C(=O)NC(C)C

InChI 1/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/f/h32H

InChI_3D 1S/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/t23-,29+/m1/s1

AuxInfo 1/1/N:26,27,14,15,16,17,18,3,2,1,4,19,21,5,20,6,28,22,29,9,7,23,24,8,10,11,13,12,25,37,30,33,32,31,36,35,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s9;s26s27;s6d11;s12s21s23;s22s25s28;s13s29;d12;d13;s24;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;s36;/rC:3.0713,-4.0989,0;2.0359,-6.5385,0;2.763,-3.1476,0;2.3401,-7.4911,0;1.1109,-3.6779,0;3.6872,-6.0058,0;2.7044,-5.7948,0;2.396,-4.8435,0;1.7862,-2.9334,0;1.4124,-4.6368,0;3.3229,-7.7022,0;2.1336,-.3137,0;3.6271,-8.6548,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;4.2111,-10.0429,0;2.3059,-10.6513,0;1.482,-1.9808,0;3.2585,-10.3471,0;4.0015,-6.9606,0;3.0832,0,0;.9496,-.3137,0;2.9543,-9.3945,0;1.8294,-1.2663,0;4.6042,-8.8676,0;-1.7362,.826,0;.7406,-5.3775,0;3.5602,-4.2039,0;1.547,-6.4335,0;3.0989,-2.7773,0;2.0043,-7.8615,0;.6225,-3.5708,0;4.0215,-5.634,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;4.3632,-10.5192,0;4.059,-9.5666,0;4.6874,-9.8908,0;2.1538,-10.175,0;2.458,-11.1276,0;1.8296,-10.8034,0;1.0057,-2.1329,0;1.9583,-1.8287,0;3.4106,-10.8234,0;2.4657,-9.2881,0;-2.0281,1.232,0;

Duplicates CHEMBL5194627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.sdf

Formula	C₂₉H₃₇FN₄O₃
MW	508.64
InChIKey	NHCJHBCCHFTXFX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	4.163
PSA	85.77
MR	148.378
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.60238
PM7_Total_Energy_ev	-6158.57024
PM7_Electronic_Energy_ev	-57244.13712
PM7_Dipole_Debye	9.13108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	524.59
PM7_COSMO_Volue_cubic_ang	623.39
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	3.055027504911591
OPENEYE_Name	5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-2-fluoro-phenyl]-~{N}-isopropyl-pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC(C)C)F)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	O[C@H]1CN([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(c(c1)F)c1ccc(nc1)C(=O)NC(C)C
InChI	1/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/f/h32H
InChI_3D	1S/C29H37FN4O3/c1-19(2)32-27(36)26-11-9-21(16-31-26)24-10-8-20(14-25(24)30)17-33-18-23(35)15-29(33)12-13-34(28(29)37)22-6-4-3-5-7-22/h8-11,14,16,19,22-23,35H,3-7,12-13,15,17-18H2,1-2H3,(H,32,36)/t23-,29+/m1/s1
AuxInfo	1/1/N:26,27,14,15,16,17,18,3,2,1,4,19,21,5,20,6,28,22,29,9,7,23,24,8,10,11,13,12,25,37,30,33,32,31,36,35,34/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d6;s1s7;s3d5;s5d8;s4;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s9;s26s27;s6d11;s12s21s23;s22s25s28;s13s29;d12;d13;s24;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;s36;/rC:3.0713,-4.0989,0;2.0359,-6.5385,0;2.763,-3.1476,0;2.3401,-7.4911,0;1.1109,-3.6779,0;3.6872,-6.0058,0;2.7044,-5.7948,0;2.396,-4.8435,0;1.7862,-2.9334,0;1.4124,-4.6368,0;3.3229,-7.7022,0;2.1336,-.3137,0;3.6271,-8.6548,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;4.2111,-10.0429,0;2.3059,-10.6513,0;1.482,-1.9808,0;3.2585,-10.3471,0;4.0015,-6.9606,0;3.0832,0,0;.9496,-.3137,0;2.9543,-9.3945,0;1.8294,-1.2663,0;4.6042,-8.8676,0;-1.7362,.826,0;.7406,-5.3775,0;3.5602,-4.2039,0;1.547,-6.4335,0;3.0989,-2.7773,0;2.0043,-7.8615,0;.6225,-3.5708,0;4.0215,-5.634,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;4.3632,-10.5192,0;4.059,-9.5666,0;4.6874,-9.8908,0;2.1538,-10.175,0;2.458,-11.1276,0;1.8296,-10.8034,0;1.0057,-2.1329,0;1.9583,-1.8287,0;3.4106,-10.8234,0;2.4657,-9.2881,0;-2.0281,1.232,0;
Duplicates	CHEMBL5194627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194627_p0.sdf