CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197566_p0 (2540441)

Formula C₃₁H₃₇N₅O₂

MW 511.67

InChIKey GFDOYTAWIKLKSA-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.528

PSA 77.57

MR 156.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.20802

PM7_Total_Energy_ev -5828.44684

PM7_Electronic_Energy_ev -53486.01454

PM7_Dipole_Debye 3.03601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 559.1

PM7_COSMO_Volue_cubic_ang 647.38

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.342908366013072

OPENEYE_Name ~{N}2,~{N}5-bis(1-benzyl-4-piperidyl)pyridine-2,5-dicarboxamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccccc5

Canonical_SMILES O=C(c1ccc(nc1)C(=O)NC1CCN(CC1)Cc1ccccc1)NC1CCN(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)/f/h33-34H

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)

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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0457,.6489,0;-10.0449,1.3109,0;9.4069,1.4184,0;9.7041,-.2909,0;-9.4028,.5442,0;-9.7075,2.2522,0;;8.4166,1.2463,0;8.7137,-.4631,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;8.065,.3046,0;-8.0657,1.6639,0;-.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;7.0797,.1334,0;-7.0813,1.8395,0;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;10.5383,.7346,0;-10.5371,1.2231,0;9.5798,1.8876,0;10.0251,-.6743,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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;6.9941,.626,0;7.1654,-.3592,0;-6.9935,1.3473,0;-7.1691,2.3317,0;2.6003,.995,0;-2.5981,.9976,0;

Duplicates CHEMBL5197566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.sdf

Formula	C₃₁H₃₇N₅O₂
MW	511.67
InChIKey	GFDOYTAWIKLKSA-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.528
PSA	77.57
MR	156.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.20802
PM7_Total_Energy_ev	-5828.44684
PM7_Electronic_Energy_ev	-53486.01454
PM7_Dipole_Debye	3.03601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	559.1
PM7_COSMO_Volue_cubic_ang	647.38
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.342908366013072
OPENEYE_Name	~{N}2,~{N}5-bis(1-benzyl-4-piperidyl)pyridine-2,5-dicarboxamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(nc3)C(=O)NC4CCN(CC4)Cc5ccccc5
Canonical_SMILES	O=C(c1ccc(nc1)C(=O)NC1CCN(CC1)Cc1ccccc1)NC1CCN(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)/f/h33-34H
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)
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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.0457,.6489,0;-10.0449,1.3109,0;9.4069,1.4184,0;9.7041,-.2909,0;-9.4028,.5442,0;-9.7075,2.2522,0;;8.4166,1.2463,0;8.7137,-.4631,0;-8.4132,.7207,0;-8.7179,2.4288,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;8.065,.3046,0;-8.0657,1.6639,0;-.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;7.0797,.1334,0;-7.0813,1.8395,0;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;10.5383,.7346,0;-10.5371,1.2231,0;9.5798,1.8876,0;10.0251,-.6743,0;-9.5736,.0743,0;-10.0302,2.6342,0;0,-.5,0;8.0973,1.631,0;8.543,-.933,0;-8.0922,.3374,0;-8.5492,2.8994,0;-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;6.9941,.626,0;7.1654,-.3592,0;-6.9935,1.3473,0;-7.1691,2.3317,0;2.6003,.995,0;-2.5981,.9976,0;
Duplicates	CHEMBL5197566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197566_p0.sdf