CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189335_p7 (2531402)

Formula C₂₇H₃₅N₄O₃

MW 463.6

InChIKey SFLQJWSAVRVOAN-PCPNFDRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.4595

PSA 86.97

MR 139.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.23709

PM7_Total_Energy_ev -5413.60613

PM7_Electronic_Energy_ev -49884.38044

PM7_Dipole_Debye 15.62266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.009

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 486.54

PM7_COSMO_Volue_cubic_ang 573.92

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 11.009

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -7.4845

PM7_Electronigativity_ev 7.4845

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 7.946905979571571

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

SMILES c1cc(ccc1c2ccc(nc2)C(=O)NC)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES CNC(=O)c1ccc(cn1)c1ccc(cc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

InChI 1/C27H34N4O3/c1-28-25(33)24-12-11-21(16-29-24)20-9-7-19(8-10-20)17-30-18-23(32)15-27(30)13-14-31(26(27)34)22-5-3-2-4-6-22/h7-12,16,22-23,32H,2-6,13-15,17-18H2,1H3,(H,28,33)/p+1/fC27H35N4O3/h28,30H/q+1

InChI_3D 1S/C27H34N4O3/c1-28-25(33)24-12-11-21(16-29-24)20-9-7-19(8-10-20)17-30-18-23(32)15-27(30)13-14-31(26(27)34)22-5-3-2-4-6-22/h7-12,16,22-23,32H,2-6,13-15,17-18H2,1H3,(H,28,33)/p+1/t23-,27+/m1/s1

AuxInfo 1/1/N:26,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,27,22,10,8,9,23,24,11,13,12,25,31,28,30,29,34,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s10;s7d11;s12s21s23;s22s25s27;s13s26;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;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;s31;s34;s30;/rC:.0658,-3.5762,0;1.5639,-4.4514,0;.5538,-6.1762,0;.5728,-2.7083,0;2.0709,-3.5834,0;.0531,-7.0418,0;-.9457,-5.3032,0;.5639,-4.4434,0;.0595,-5.3068,0;1.5779,-2.7075,0;-.9521,-7.0382,0;2.1336,-.3137,0;-1.4527,-7.9038,0;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;-1.4539,-9.6359,0;2.4607,-1.1964,0;-1.4566,-6.1688,0;3.0832,0,0;.9496,-.3137,0;-.9533,-8.7702,0;1.8294,-1.2663,0;-2.4527,-7.9032,0;-1.7362,.826,0;-.4342,-3.5744,0;1.811,-4.886,0;1.0538,-6.178,0;.3237,-2.2747,0;2.5709,-3.5875,0;.3022,-7.4754,0;-1.1929,-4.8685,0;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;-1.021,-9.8862,0;-1.8867,-9.3856,0;-1.7042,-10.0687,0;2.8924,-1.4486,0;2.7129,-.7647,0;-.4533,-8.7706,0;-2.0281,1.232,0;.7439,-.7694,0;

Duplicates CHEMBL5189335_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.sdf

Formula	C₂₇H₃₅N₄O₃
MW	463.6
InChIKey	SFLQJWSAVRVOAN-PCPNFDRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.4595
PSA	86.97
MR	139.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.23709
PM7_Total_Energy_ev	-5413.60613
PM7_Electronic_Energy_ev	-49884.38044
PM7_Dipole_Debye	15.62266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.009
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	486.54
PM7_COSMO_Volue_cubic_ang	573.92
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	11.009
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-7.4845
PM7_Electronigativity_ev	7.4845
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	7.946905979571571
OPENEYE_Name	5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N}-methyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)NC)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	CNC(=O)c1ccc(cn1)c1ccc(cc1)C[N@@H+]1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C27H34N4O3/c1-28-25(33)24-12-11-21(16-29-24)20-9-7-19(8-10-20)17-30-18-23(32)15-27(30)13-14-31(26(27)34)22-5-3-2-4-6-22/h7-12,16,22-23,32H,2-6,13-15,17-18H2,1H3,(H,28,33)/p+1/fC27H35N4O3/h28,30H/q+1
InChI_3D	1S/C27H34N4O3/c1-28-25(33)24-12-11-21(16-29-24)20-9-7-19(8-10-20)17-30-18-23(32)15-27(30)13-14-31(26(27)34)22-5-3-2-4-6-22/h7-12,16,22-23,32H,2-6,13-15,17-18H2,1H3,(H,28,33)/p+1/t23-,27+/m1/s1
AuxInfo	1/1/N:26,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,27,22,10,8,9,23,24,11,13,12,25,31,28,30,29,34,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;s10;s7d11;s12s21s23;s22s25s27;s13s26;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;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;s31;s34;s30;/rC:.0658,-3.5762,0;1.5639,-4.4514,0;.5538,-6.1762,0;.5728,-2.7083,0;2.0709,-3.5834,0;.0531,-7.0418,0;-.9457,-5.3032,0;.5639,-4.4434,0;.0595,-5.3068,0;1.5779,-2.7075,0;-.9521,-7.0382,0;2.1336,-.3137,0;-1.4527,-7.9038,0;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;-1.4539,-9.6359,0;2.4607,-1.1964,0;-1.4566,-6.1688,0;3.0832,0,0;.9496,-.3137,0;-.9533,-8.7702,0;1.8294,-1.2663,0;-2.4527,-7.9032,0;-1.7362,.826,0;-.4342,-3.5744,0;1.811,-4.886,0;1.0538,-6.178,0;.3237,-2.2747,0;2.5709,-3.5875,0;.3022,-7.4754,0;-1.1929,-4.8685,0;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;-1.021,-9.8862,0;-1.8867,-9.3856,0;-1.7042,-10.0687,0;2.8924,-1.4486,0;2.7129,-.7647,0;-.4533,-8.7706,0;-2.0281,1.232,0;.7439,-.7694,0;
Duplicates	CHEMBL5189335_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189335_p7.sdf