CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04739_p7 (5067)

Formula C₂₈H₃₀N₇O

MW 480.59

InChIKey JHMBUEWQJDGKGS-JBFDFPPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.5179

PSA 87.48

MR 150.493

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.72699

PM7_Total_Energy_ev -5434.91529

PM7_Electronic_Energy_ev -50409.33917

PM7_Dipole_Debye 30.9145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -4.217

PM7_COSMO_Area_square_ang 502.36

PM7_COSMO_Volue_cubic_ang 593.05

PM7_Electron_Affinity_ev 4.217

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 5.968

PM7_Global_Hardness_ev 2.984

PM7_Global_Softness_ev 0.3351206434316354

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -0.746

PM7_Electrophilicity_ev 8.68874011394102

OPENEYE_Name 4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)C[NH+]3CCN(CC3)C)Nc4nccc(n4)c5cccnc5

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1

InChI 1/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)/p+1/fC28H30N7O/h31-32,35H/q+1

InChI_3D 1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)/p+1

AuxInfo 1/1/N:27,1,2,3,9,8,6,7,4,5,10,12,13,23,24,25,26,11,14,28,17,16,15,19,18,20,22,21,29,30,35,34,31,32,33,36/E:(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;;s2;d10;;s3d14;s4d5;s6d7;s8d11;d9s11;s10s15;;s16;;;s23;s24;;s17;d12s14;s13d21;d20s21;s23s24s27;s25s26s28;s18s21;s19s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s34;s35;s33;/rC:4.9656,-4.8948,0;-.8675,.4975,0;;8.4546,-1.9072,0;9.3133,-3.4147,0;9.328,-1.4096,0;10.1868,-2.9172,0;4.1039,-4.3873,0;5.839,-4.3972,0;3.2471,.1214,0;4.9802,-2.8897,0;-.8675,1.5027,0;4.1168,-.3824,0;.8675,1.5027,0;.8675,.4975,0;8.4517,-2.9072,0;10.1985,-1.9121,0;4.1068,-3.3872,0;5.8507,-3.3922,0;2.3818,-.3797,0;3.2473,-1.8835,0;7.5828,-3.4022,0;13.9183,-1.6781,0;14.2328,.0279,0;12.9299,-1.496,0;13.2443,.2101,0;15.5484,-1.0965,0;11.0674,-1.4171,0;0,2.0104,0;4.1212,-1.3873,0;2.3776,-1.3797,0;14.5649,-.9153,0;12.588,-.5509,0;3.2429,-2.8835,0;6.7196,-2.8972,0;7.577,-4.4022,0;4.9619,-5.3948,0;-1.3001,.2469,0;0,-.5,0;8.0226,-1.6553,0;9.3097,-3.9147,0;9.3294,-.9096,0;10.6176,-3.171,0;3.6694,-4.6348,0;6.2698,-4.651,0;3.2472,.6214,0;4.9816,-2.3897,0;-1.3012,1.7514,0;4.5495,-.1318,0;1.3012,1.7514,0;14.3499,-1.9307,0;13.7441,-2.1468,0;14.2371,.5279,0;14.726,.1101,0;12.927,-1.9959,0;12.4372,-1.5809,0;12.8142,.4651,0;13.4198,.6783,0;15.639,-.6048,0;15.4577,-1.5882,0;16.0401,-1.1871,0;10.8199,-.9827,0;11.3149,-1.8516,0;2.8088,-3.1316,0;6.7225,-2.3972,0;12.2703,-.1648,0;

Duplicates DB04739_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.sdf

Formula	C₂₈H₃₀N₇O
MW	480.59
InChIKey	JHMBUEWQJDGKGS-JBFDFPPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.5179
PSA	87.48
MR	150.493
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.72699
PM7_Total_Energy_ev	-5434.91529
PM7_Electronic_Energy_ev	-50409.33917
PM7_Dipole_Debye	30.9145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-4.217
PM7_COSMO_Area_square_ang	502.36
PM7_COSMO_Volue_cubic_ang	593.05
PM7_Electron_Affinity_ev	4.217
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	5.968
PM7_Global_Hardness_ev	2.984
PM7_Global_Softness_ev	0.3351206434316354
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-0.746
PM7_Electrophilicity_ev	8.68874011394102
OPENEYE_Name	4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)C[NH+]3CCN(CC3)C)Nc4nccc(n4)c5cccnc5
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1
InChI	1/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)/p+1/fC28H30N7O/h31-32,35H/q+1
InChI_3D	1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)/p+1
AuxInfo	1/1/N:27,1,2,3,9,8,6,7,4,5,10,12,13,23,24,25,26,11,14,28,17,16,15,19,18,20,22,21,29,30,35,34,31,32,33,36/E:(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;s1;;;s2;d10;;s3d14;s4d5;s6d7;s8d11;d9s11;s10s15;;s16;;;s23;s24;;s17;d12s14;s13d21;d20s21;s23s24s27;s25s26s28;s18s21;s19s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s34;s35;s33;/rC:4.9656,-4.8948,0;-.8675,.4975,0;;8.4546,-1.9072,0;9.3133,-3.4147,0;9.328,-1.4096,0;10.1868,-2.9172,0;4.1039,-4.3873,0;5.839,-4.3972,0;3.2471,.1214,0;4.9802,-2.8897,0;-.8675,1.5027,0;4.1168,-.3824,0;.8675,1.5027,0;.8675,.4975,0;8.4517,-2.9072,0;10.1985,-1.9121,0;4.1068,-3.3872,0;5.8507,-3.3922,0;2.3818,-.3797,0;3.2473,-1.8835,0;7.5828,-3.4022,0;13.9183,-1.6781,0;14.2328,.0279,0;12.9299,-1.496,0;13.2443,.2101,0;15.5484,-1.0965,0;11.0674,-1.4171,0;0,2.0104,0;4.1212,-1.3873,0;2.3776,-1.3797,0;14.5649,-.9153,0;12.588,-.5509,0;3.2429,-2.8835,0;6.7196,-2.8972,0;7.577,-4.4022,0;4.9619,-5.3948,0;-1.3001,.2469,0;0,-.5,0;8.0226,-1.6553,0;9.3097,-3.9147,0;9.3294,-.9096,0;10.6176,-3.171,0;3.6694,-4.6348,0;6.2698,-4.651,0;3.2472,.6214,0;4.9816,-2.3897,0;-1.3012,1.7514,0;4.5495,-.1318,0;1.3012,1.7514,0;14.3499,-1.9307,0;13.7441,-2.1468,0;14.2371,.5279,0;14.726,.1101,0;12.927,-1.9959,0;12.4372,-1.5809,0;12.8142,.4651,0;13.4198,.6783,0;15.639,-.6048,0;15.4577,-1.5882,0;16.0401,-1.1871,0;10.8199,-.9827,0;11.3149,-1.8516,0;2.8088,-3.1316,0;6.7225,-2.3972,0;12.2703,-.1648,0;
Duplicates	DB04739_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p7.sdf