CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15133_p7 (12259)

Formula C₂₉H₂₉N₆O₂

MW 493.59

InChIKey AHYMHWXQRWRBKT-FDOWCMQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.15998

PSA 98.13

MR 146.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.92897

PM7_Total_Energy_ev -5652.15481

PM7_Electronic_Energy_ev -53455.93545

PM7_Dipole_Debye 35.89868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 501.76

PM7_COSMO_Volue_cubic_ang 610.44

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -7.312

PM7_Electronigativity_ev 7.312

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 7.728439433362244

OPENEYE_Name 3-[1-[[3-[5-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-pyridazin-3-yl]benzonitrile

SMILES C(#N)c1cccc(c1)c2ccc(=O)n(n2)Cc3cccc(c3)c4ncc(cn4)OCC5CC[NH+](CC5)C

Canonical_SMILES N#Cc1cccc(c1)c1ccc(=O)n(n1)Cc1cccc(c1)c1ncc(cn1)OC[C@@H]1CC[N@H+](CC1)C

InChI 1/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3/p+1/fC29H29N6O2/h34H/q+1

InChI_3D 1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3/p+1

AuxInfo 1/1/N:27,2,3,4,7,6,5,18,19,22,23,24,25,8,9,1,10,11,28,29,26,12,15,14,13,16,20,21,17,30,31,32,33,35,34,36,37/E:(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;;;s1s4d8;s5d9;d6s8;d7s9;d10s11;s13;;d18;s14s18;s19;;;s22;s23;s22s23;;s15;s26;t1;s10d17;d11s17;d20;s21s28s33;s24s25s27;d21;s16s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;/rC:9.5729,3.4876,0;10.4319,.9826,0;3.4719,3.0039,0;10.4318,1.9826,0;2.6066,2.5026,0;9.5599,.4825,0;4.3417,2.5,0;8.6967,1.9875,0;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;9.5686,2.4876,0;2.6023,1.5026,0;8.6879,.9824,0;4.3462,1.4949,0;;1.7348,1.0051,0;7.8163,-.5152,0;6.9509,-1.0163,0;7.8205,.4848,0;6.0812,-.5125,0;-1.2059,-4.1901,0;.1227,-3.0743,0;-.5594,-4.9598,0;.7692,-3.844,0;-.8615,-3.2512,0;.4287,-6.5407,0;5.2115,.9937,0;-.864,-1.5012,0;9.5772,4.4876,0;.8674,1.5126,0;1.7348,0,0;6.9507,.9886,0;6.0768,.4924,0;.4314,-4.7907,0;5.2159,-1.0138,0;-.8653,-.5012,0;10.8645,.732,0;3.4719,3.5039,0;10.8655,2.2314,0;2.174,2.7532,0;9.56,-.0175,0;4.7744,2.7507,0;8.2651,2.24,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;8.2489,-.7658,0;6.9509,-1.5163,0;-1.6385,-3.9394,0;-1.5275,-4.5729,0;.5554,-2.8237,0;-.0494,-2.6048,0;-.9928,-5.2092,0;-.3901,-5.4303,0;1.2033,-4.0921,0;1.0897,-3.4602,0;-1.3539,-3.1641,0;-.0713,-6.5399,0;.9287,-6.5415,0;.4279,-7.0407,0;5.4621,1.4263,0;4.9609,.561,0;-1.364,-1.5019,0;-.364,-1.5005,0;.924,-4.8764,0;

Duplicates DB15133_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.sdf

Formula	C₂₉H₂₉N₆O₂
MW	493.59
InChIKey	AHYMHWXQRWRBKT-FDOWCMQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.15998
PSA	98.13
MR	146.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.92897
PM7_Total_Energy_ev	-5652.15481
PM7_Electronic_Energy_ev	-53455.93545
PM7_Dipole_Debye	35.89868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	501.76
PM7_COSMO_Volue_cubic_ang	610.44
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-7.312
PM7_Electronigativity_ev	7.312
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	7.728439433362244
OPENEYE_Name	3-[1-[[3-[5-[(1-methylpiperidin-1-ium-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-pyridazin-3-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)c2ccc(=O)n(n2)Cc3cccc(c3)c4ncc(cn4)OCC5CC[NH+](CC5)C
Canonical_SMILES	N#Cc1cccc(c1)c1ccc(=O)n(n1)Cc1cccc(c1)c1ncc(cn1)OC[C@@H]1CC[N@H+](CC1)C
InChI	1/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3/p+1/fC29H29N6O2/h34H/q+1
InChI_3D	1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3/p+1
AuxInfo	1/1/N:27,2,3,4,7,6,5,18,19,22,23,24,25,8,9,1,10,11,28,29,26,12,15,14,13,16,20,21,17,30,31,32,33,35,34,36,37/E:(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;;;s1s4d8;s5d9;d6s8;d7s9;d10s11;s13;;d18;s14s18;s19;;;s22;s23;s22s23;;s15;s26;t1;s10d17;d11s17;d20;s21s28s33;s24s25s27;d21;s16s29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s35;/rC:9.5729,3.4876,0;10.4319,.9826,0;3.4719,3.0039,0;10.4318,1.9826,0;2.6066,2.5026,0;9.5599,.4825,0;4.3417,2.5,0;8.6967,1.9875,0;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;9.5686,2.4876,0;2.6023,1.5026,0;8.6879,.9824,0;4.3462,1.4949,0;;1.7348,1.0051,0;7.8163,-.5152,0;6.9509,-1.0163,0;7.8205,.4848,0;6.0812,-.5125,0;-1.2059,-4.1901,0;.1227,-3.0743,0;-.5594,-4.9598,0;.7692,-3.844,0;-.8615,-3.2512,0;.4287,-6.5407,0;5.2115,.9937,0;-.864,-1.5012,0;9.5772,4.4876,0;.8674,1.5126,0;1.7348,0,0;6.9507,.9886,0;6.0768,.4924,0;.4314,-4.7907,0;5.2159,-1.0138,0;-.8653,-.5012,0;10.8645,.732,0;3.4719,3.5039,0;10.8655,2.2314,0;2.174,2.7532,0;9.56,-.0175,0;4.7744,2.7507,0;8.2651,2.24,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;8.2489,-.7658,0;6.9509,-1.5163,0;-1.6385,-3.9394,0;-1.5275,-4.5729,0;.5554,-2.8237,0;-.0494,-2.6048,0;-.9928,-5.2092,0;-.3901,-5.4303,0;1.2033,-4.0921,0;1.0897,-3.4602,0;-1.3539,-3.1641,0;-.0713,-6.5399,0;.9287,-6.5415,0;.4279,-7.0407,0;5.4621,1.4263,0;4.9609,.561,0;-1.364,-1.5019,0;-.364,-1.5005,0;.924,-4.8764,0;
Duplicates	DB15133_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15133_p7.sdf