CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07297_p7 (6711)

Formula C₂₄H₂₆N₅O

MW 400.5

InChIKey PTILEOLOGGMFCS-CBBMDURBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.4278

PSA 70.8

MR 128.393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.26793

PM7_Total_Energy_ev -4516.6209

PM7_Electronic_Energy_ev -41827.91703

PM7_Dipole_Debye 27.4998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.468

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 393.92

PM7_COSMO_Volue_cubic_ang 500.43

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 10.468

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev -7.21

PM7_Electronigativity_ev 7.21

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 7.977915899324739

OPENEYE_Name 5,6-diphenyl-~{N}-(2-piperazin-4-ium-1-ylethyl)furo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CC[NH2+]CC5

Canonical_SMILES c1ccc(cc1)c1c(oc2c1c(NCCN1CC[NH2+]CC1)ncn2)c1ccccc1

InChI 1/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/p+1/fC24H26N5O/h25-26H/q+1

InChI_3D 1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,24,21,22,23,11,13,14,15,12,16,17,18,27,29,25,26,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s19;s20;;s23;d11s17;s11d18;s19s20;s21s22s23;s17s24;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s27;/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;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-3.4665,-2.9957,0;-2.5998,-4.4985,0;-2.5958,-2.4936,0;-1.7291,-3.9964,0;-.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;-.4337,1.2545,0;-3.6363,-2.5254,0;-3.9592,-3.0804,0;-2.92,-4.8826,0;-2.2779,-4.8811,0;-2.2735,-2.1113,0;-2.9166,-2.1101,0;-1.5579,-4.4662,0;-1.2368,-3.909,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.965,-3.9126,0;1.3004,-1.748,0;-3.6431,-4.4707,0;

Duplicates DB07297_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.sdf

Formula	C₂₄H₂₆N₅O
MW	400.5
InChIKey	PTILEOLOGGMFCS-CBBMDURBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.4278
PSA	70.8
MR	128.393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.26793
PM7_Total_Energy_ev	-4516.6209
PM7_Electronic_Energy_ev	-41827.91703
PM7_Dipole_Debye	27.4998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.468
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	393.92
PM7_COSMO_Volue_cubic_ang	500.43
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	10.468
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	-7.21
PM7_Electronigativity_ev	7.21
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	7.977915899324739
OPENEYE_Name	5,6-diphenyl-~{N}-(2-piperazin-4-ium-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CC[NH2+]CC5
Canonical_SMILES	c1ccc(cc1)c1c(oc2c1c(NCCN1CC[NH2+]CC1)ncn2)c1ccccc1
InChI	1/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/p+1/fC24H26N5O/h25-26H/q+1
InChI_3D	1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,19,20,24,21,22,23,11,13,14,15,12,16,17,18,27,29,25,26,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;;s19;s20;;s23;d11s17;s11d18;s19s20;s21s22s23;s17s24;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s27;/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;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-3.4665,-2.9957,0;-2.5998,-4.4985,0;-2.5958,-2.4936,0;-1.7291,-3.9964,0;-.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;-.4337,1.2545,0;-3.6363,-2.5254,0;-3.9592,-3.0804,0;-2.92,-4.8826,0;-2.2779,-4.8811,0;-2.2735,-2.1113,0;-2.9166,-2.1101,0;-1.5579,-4.4662,0;-1.2368,-3.909,0;-1.1149,-2.0638,0;-.6153,-2.93,0;.251,-2.4305,0;-.2486,-1.5642,0;-3.965,-3.9126,0;1.3004,-1.748,0;-3.6431,-4.4707,0;
Duplicates	DB07297_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07297_p7.sdf