CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197566_p7 (2540442)

Formula C₃₁H₃₉N₅O₂

MW 513.68

InChIKey GFDOYTAWIKLKSA-WOQTZBTANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.9564

PSA 79.97

MR 158.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.14117

PM7_Total_Energy_ev -5842.07847

PM7_Electronic_Energy_ev -54323.27044

PM7_Dipole_Debye 6.85672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.053

PM7_LUMO_Energy_ev -5.166

PM7_COSMO_Area_square_ang 560.56

PM7_COSMO_Volue_cubic_ang 654.96

PM7_Electron_Affinity_ev 5.166

PM7_Ionization_Energy_ev 14.053

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -9.6095

PM7_Electronigativity_ev 9.6095

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 10.39073818498931

OPENEYE_Name ~{N}2,~{N}5-bis(1-benzylpiperidin-1-ium-4-yl)pyridine-2,5-dicarboxamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccccc5

Canonical_SMILES O=C(c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C31H37N5O2/c37-30(33-27-13-17-35(18-14-27)22-24-7-3-1-4-8-24)26-11-12-29(32-21-26)31(38)34-28-15-19-36(20-16-28)23-25-9-5-2-6-10-25/h1-12,21,27-28H,13-20,22-23H2,(H,33,37)(H,34,38)/p+2/fC31H39N5O2/h33-36H/q+2

InChI_3D 1S/C31H37N5O2/c37-30(33-27-13-17-35(18-14-27)22-24-7-3-1-4-8-24)26-11-12-29(32-21-26)31(38)34-28-15-19-36(20-16-28)23-25-9-5-2-6-10-25/h1-12,21,27-28H,13-20,22-23H2,(H,33,37)(H,34,38)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,24,25,26,27,13,30,31,15,16,14,28,29,17,18,19,32,35,36,33,34,37,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;;;s20;s21;s22;s23;s20s21;s22s23;s15;s16;s13d17;s24s25s30;s26s27s31;s18s28;s19s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s35;s36;s33;s34;/rC:10.2067,-2.4362,0;-10.2195,4.3952,0;10.214,-1.4361,0;9.3399,-2.9349,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;8.47,-1.4233,0;-8.4784,3.3901,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;4.7525,-1.1517,0;4.4554,.5577,0;-4.7598,3.1348,0;-4.4551,1.4267,0;5.7429,-.9795,0;5.4457,.7298,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.1138,-.3822,0;-4.1177,2.3681,0;7.6062,-.9195,0;-7.6124,2.8901,0;0,2.0104,0;6.0945,-.0379,0;-6.0968,2.0151,0;2.5995,.495,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;10.6386,-2.688,0;-10.6525,4.6452,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;3.7911,-.7641,0;-3.7967,2.7515,0;7.8581,-.4876,0;7.3543,-1.3514,0;-7.8624,2.457,0;-7.3624,3.3231,0;2.6003,.995,0;-2.5981,.9976,0;6.4161,.345,0;-6.4167,1.6308,0;

Duplicates CHEMBL5197566_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.sdf

Formula	C₃₁H₃₉N₅O₂
MW	513.68
InChIKey	GFDOYTAWIKLKSA-WOQTZBTANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.9564
PSA	79.97
MR	158.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.14117
PM7_Total_Energy_ev	-5842.07847
PM7_Electronic_Energy_ev	-54323.27044
PM7_Dipole_Debye	6.85672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.053
PM7_LUMO_Energy_ev	-5.166
PM7_COSMO_Area_square_ang	560.56
PM7_COSMO_Volue_cubic_ang	654.96
PM7_Electron_Affinity_ev	5.166
PM7_Ionization_Energy_ev	14.053
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-9.6095
PM7_Electronigativity_ev	9.6095
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	10.39073818498931
OPENEYE_Name	~{N}2,~{N}5-bis(1-benzylpiperidin-1-ium-4-yl)pyridine-2,5-dicarboxamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)NC4CC[NH+](CC4)Cc5ccccc5
Canonical_SMILES	O=C(c1ccc(nc1)C(=O)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C31H37N5O2/c37-30(33-27-13-17-35(18-14-27)22-24-7-3-1-4-8-24)26-11-12-29(32-21-26)31(38)34-28-15-19-36(20-16-28)23-25-9-5-2-6-10-25/h1-12,21,27-28H,13-20,22-23H2,(H,33,37)(H,34,38)/p+2/fC31H39N5O2/h33-36H/q+2
InChI_3D	1S/C31H37N5O2/c37-30(33-27-13-17-35(18-14-27)22-24-7-3-1-4-8-24)26-11-12-29(32-21-26)31(38)34-28-15-19-36(20-16-28)23-25-9-5-2-6-10-25/h1-12,21,27-28H,13-20,22-23H2,(H,33,37)(H,34,38)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,24,25,26,27,13,30,31,15,16,14,28,29,17,18,19,32,35,36,33,34,37,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;;;s20;s21;s22;s23;s20s21;s22s23;s15;s16;s13d17;s24s25s30;s26s27s31;s18s28;s19s29;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s35;s36;s33;s34;/rC:10.2067,-2.4362,0;-10.2195,4.3952,0;10.214,-1.4361,0;9.3399,-2.9349,0;-10.2224,3.3952,0;-9.3549,4.8978,0;;9.3456,-.9297,0;8.4716,-2.4285,0;-9.3518,2.8926,0;-8.4844,4.3952,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;8.47,-1.4233,0;-8.4784,3.3901,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;4.7525,-1.1517,0;4.4554,.5577,0;-4.7598,3.1348,0;-4.4551,1.4267,0;5.7429,-.9795,0;5.4457,.7298,0;-5.7493,2.9583,0;-5.4447,1.2502,0;4.1138,-.3822,0;-4.1177,2.3681,0;7.6062,-.9195,0;-7.6124,2.8901,0;0,2.0104,0;6.0945,-.0379,0;-6.0968,2.0151,0;2.5995,.495,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;10.6386,-2.688,0;-10.6525,4.6452,0;10.6484,-1.1887,0;9.3384,-3.4349,0;-10.6557,3.1458,0;-9.3556,5.3978,0;0,-.5,0;9.3493,-.4297,0;8.0382,-2.6778,0;-9.3533,2.3926,0;-8.0521,4.6465,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3184,-1.3998,0;4.922,-1.6221,0;4.4561,1.0577,0;3.963,.6447,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;5.7407,-1.4795,0;6.2347,-1.0695,0;5.8784,.9805,0;5.2749,1.1998,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;3.7911,-.7641,0;-3.7967,2.7515,0;7.8581,-.4876,0;7.3543,-1.3514,0;-7.8624,2.457,0;-7.3624,3.3231,0;2.6003,.995,0;-2.5981,.9976,0;6.4161,.345,0;-6.4167,1.6308,0;
Duplicates	CHEMBL5197566_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p7.sdf