CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07146_p0 (6526)

Formula C₂₅H₂₆N₄O

MW 398.51

InChIKey QUIQCYFSBGOBKE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.8186

PSA 53.33

MR 129.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.37435

PM7_Total_Energy_ev -4459.79417

PM7_Electronic_Energy_ev -41288.32194

PM7_Dipole_Debye 5.98908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 392.69

PM7_COSMO_Volue_cubic_ang 495.93

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 2.401280522875817

OPENEYE_Name 2,3-diphenyl-~{N}-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine

SMILES c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5

Canonical_SMILES N1CCN(CC1)CCNc1ccnc2c1c(c1ccccc1)c(o2)c1ccccc1

InChI 1/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)/f/h27H

InChI_3D 1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,21,25,22,23,24,14,15,17,16,13,18,19,27,29,26,28,30/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13s14;s11d13;s15d16;s13;;;s20;s21;;s24;s12d19;s20s21;s22s23s24;s17s25;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;-2.6084,-4.5035,0;-3.475,-3.0006,0;-1.7377,-4.0014,0;-2.6043,-2.4986,0;-.8651,-2.4969,0;.0012,-1.9973,0;.868,1.5138,0;-3.4728,-4.0006,0;-1.7314,-2.9964,0;.8675,-1.4978,0;2.6938,1.3169,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4327,-.2506,0;-.4337,1.2545,0;-2.9307,-4.8857,0;-2.2876,-4.887,0;-3.6462,-2.5309,0;-3.9673,-3.0881,0;-1.5678,-4.4716,0;-1.2449,-3.9167,0;-2.2842,-2.1145,0;-2.9263,-2.116,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.9059,-4.2504,0;1.3004,-1.748,0;

Duplicates DB07146_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.sdf

Formula	C₂₅H₂₆N₄O
MW	398.51
InChIKey	QUIQCYFSBGOBKE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.8186
PSA	53.33
MR	129.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.37435
PM7_Total_Energy_ev	-4459.79417
PM7_Electronic_Energy_ev	-41288.32194
PM7_Dipole_Debye	5.98908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	392.69
PM7_COSMO_Volue_cubic_ang	495.93
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	2.401280522875817
OPENEYE_Name	2,3-diphenyl-~{N}-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
SMILES	c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5
Canonical_SMILES	N1CCN(CC1)CCNc1ccnc2c1c(c1ccccc1)c(o2)c1ccccc1
InChI	1/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)/f/h27H
InChI_3D	1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,21,25,22,23,24,14,15,17,16,13,18,19,27,29,26,28,30/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s13s14;s11d13;s15d16;s13;;;s20;s21;;s24;s12d19;s20s21;s22s23s24;s17s25;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,1.0058,0;-2.6084,-4.5035,0;-3.475,-3.0006,0;-1.7377,-4.0014,0;-2.6043,-2.4986,0;-.8651,-2.4969,0;.0012,-1.9973,0;.868,1.5138,0;-3.4728,-4.0006,0;-1.7314,-2.9964,0;.8675,-1.4978,0;2.6938,1.3169,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4327,-.2506,0;-.4337,1.2545,0;-2.9307,-4.8857,0;-2.2876,-4.887,0;-3.6462,-2.5309,0;-3.9673,-3.0881,0;-1.5678,-4.4716,0;-1.2449,-3.9167,0;-2.2842,-2.1145,0;-2.9263,-2.116,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.9059,-4.2504,0;1.3004,-1.748,0;
Duplicates	DB07146_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07146_p0.sdf