CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04739_p0 (5066)

Formula C₂₈H₂₉N₇O

MW 479.58

InChIKey JHMBUEWQJDGKGS-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 4.3037

PSA 86.28

MR 149.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.13832

PM7_Total_Energy_ev -5427.73443

PM7_Electronic_Energy_ev -49908.87615

PM7_Dipole_Debye 5.25769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 500.32

PM7_COSMO_Volue_cubic_ang 588.33

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.8972111225540678

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

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)CN3CCN(CC3)C)Nc4nccc(n4)c5cccnc5

Canonical_SMILES CN1CCN(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)/f/h31-32H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4599,2.9949,0;-.8675,.4975,0;;6.9243,6.0101,0;7.7961,4.51,0;7.7934,6.5152,0;8.6652,5.0152,0;3.4657,1.9948,0;4.329,3.5,0;1.7286,-1.0037,0;5.2008,1.9999,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;6.9301,5.0101,0;8.6682,6.0203,0;4.3317,1.4948,0;5.2038,3.0051,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0655,4.5076,0;12.141,7.0354,0;11.2693,8.5353,0;11.272,6.5304,0;10.4003,8.0303,0;12.9999,8.5379,0;9.5328,6.5228,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;12.1354,8.0354,0;10.3974,7.0253,0;4.3332,.4948,0;6.0684,3.5076,0;5.1981,5.0051,0;3.0258,3.243,0;-1.3001,.2469,0;0,-.5,0;6.4902,6.2582,0;7.7969,4.01,0;7.7905,7.0152,0;9.0982,4.7651,0;3.0334,1.7436,0;4.3261,4,0;1.2949,-1.2525,0;5.6338,1.7499,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;12.633,7.1246,0;12.3138,6.5663,0;10.9471,8.9177,0;11.5903,8.9187,0;11.5953,6.1489,0;10.9532,6.1452,0;9.9078,7.9439,0;10.2288,8.4999,0;13.2512,8.1056,0;12.7487,8.9702,0;13.4322,8.7892,0;9.2816,6.9551,0;9.7841,6.0905,0;4.7666,.2454,0;6.5021,3.2588,0;

Duplicates DB04739_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.sdf

Formula	C₂₈H₂₉N₇O
MW	479.58
InChIKey	JHMBUEWQJDGKGS-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	4.3037
PSA	86.28
MR	149.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.13832
PM7_Total_Energy_ev	-5427.73443
PM7_Electronic_Energy_ev	-49908.87615
PM7_Dipole_Debye	5.25769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	500.32
PM7_COSMO_Volue_cubic_ang	588.33
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.8972111225540678
OPENEYE_Name	4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)CN3CCN(CC3)C)Nc4nccc(n4)c5cccnc5
Canonical_SMILES	CN1CCN(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)/f/h31-32H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4599,2.9949,0;-.8675,.4975,0;;6.9243,6.0101,0;7.7961,4.51,0;7.7934,6.5152,0;8.6652,5.0152,0;3.4657,1.9948,0;4.329,3.5,0;1.7286,-1.0037,0;5.2008,1.9999,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;6.9301,5.0101,0;8.6682,6.0203,0;4.3317,1.4948,0;5.2038,3.0051,0;1.7328,-.0038,0;3.4679,-.0064,0;6.0655,4.5076,0;12.141,7.0354,0;11.2693,8.5353,0;11.272,6.5304,0;10.4003,8.0303,0;12.9999,8.5379,0;9.5328,6.5228,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;12.1354,8.0354,0;10.3974,7.0253,0;4.3332,.4948,0;6.0684,3.5076,0;5.1981,5.0051,0;3.0258,3.243,0;-1.3001,.2469,0;0,-.5,0;6.4902,6.2582,0;7.7969,4.01,0;7.7905,7.0152,0;9.0982,4.7651,0;3.0334,1.7436,0;4.3261,4,0;1.2949,-1.2525,0;5.6338,1.7499,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;12.633,7.1246,0;12.3138,6.5663,0;10.9471,8.9177,0;11.5903,8.9187,0;11.5953,6.1489,0;10.9532,6.1452,0;9.9078,7.9439,0;10.2288,8.4999,0;13.2512,8.1056,0;12.7487,8.9702,0;13.4322,8.7892,0;9.2816,6.9551,0;9.7841,6.0905,0;4.7666,.2454,0;6.5021,3.2588,0;
Duplicates	DB04739_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04739_p0.sdf