CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00619_p0 (679)

Formula C₂₉H₃₁N₇O

MW 493.61

InChIKey KTUFNOKKBVMGRW-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

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 2.59

logP 4.6121

PSA 86.28

MR 154.496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.51626

PM7_Total_Energy_ev -5577.77998

PM7_Electronic_Energy_ev -52561.81543

PM7_Dipole_Debye 4.8792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 518.02

PM7_COSMO_Volue_cubic_ang 611.32

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 2.8221093566104356

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

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H

InChI_3D 1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

AuxInfo 1/1/N:27,28,1,2,7,5,6,3,4,8,9,11,12,23,24,25,26,10,13,29,17,16,15,14,18,20,19,22,21,30,31,36,32,35,33,34,37/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;;s16;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-.8675,.4975,0;;6.0887,-4.5079,0;4.3537,-4.5129,0;6.0916,-5.5131,0;4.3566,-5.5181,0;6.9439,-.0066,0;6.9424,-1.0066,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.2198,-4.0129,0;5.2256,-6.0233,0;6.0726,.4947,0;6.0786,-1.5104,0;5.1999,-.0039,0;1.7328,-.0038,0;3.4679,-.0064,0;5.2169,-3.0129,0;4.3683,-9.5384,0;6.1031,-9.5334,0;4.3654,-8.5333,0;6.1002,-8.5283,0;6.0741,1.4947,0;5.24,-11.0335,0;5.2285,-7.0233,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;5.2372,-10.0335,0;5.2313,-8.0233,0;4.3332,.4948,0;6.0814,-2.5104,0;4.3494,-2.5154,0;-1.3001,.2469,0;0,-.5,0;6.5206,-4.256,0;3.9203,-4.2635,0;6.5261,-5.7605,0;3.9236,-5.7681,0;7.3769,.2434,0;7.3758,-1.256,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;4.1995,-10.009,0;3.8756,-9.4534,0;6.5953,-9.4456,0;6.2746,-10.003,0;3.8734,-8.6225,0;4.1912,-8.0646,0;6.2717,-8.0586,0;6.5927,-8.6146,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;5.74,-11.032,0;4.74,-11.0349,0;5.2415,-11.5335,0;5.7285,-7.0218,0;4.7285,-7.0247,0;4.3325,.9948,0;6.5152,-2.7591,0;

Duplicates DB00619_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.sdf

Formula	C₂₉H₃₁N₇O
MW	493.61
InChIKey	KTUFNOKKBVMGRW-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
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	2.59
logP	4.6121
PSA	86.28
MR	154.496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.51626
PM7_Total_Energy_ev	-5577.77998
PM7_Electronic_Energy_ev	-52561.81543
PM7_Dipole_Debye	4.8792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	518.02
PM7_COSMO_Volue_cubic_ang	611.32
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	2.8221093566104356
OPENEYE_Name	4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H
InChI_3D	1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
AuxInfo	1/1/N:27,28,1,2,7,5,6,3,4,8,9,11,12,23,24,25,26,10,13,29,17,16,15,14,18,20,19,22,21,30,31,36,32,35,33,34,37/E:(6,7)(8,9)(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;d9;;s2d13;s3d4;s5d6;s7;s8d10;s10d17;s9s14;;s15;;;s23;s24;s17;;s16;d11s13;s12d21;d20s21;s23s24s28;s25s26s29;s19s21;s18s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s35;s36;/rC:-.8675,.4975,0;;6.0887,-4.5079,0;4.3537,-4.5129,0;6.0916,-5.5131,0;4.3566,-5.5181,0;6.9439,-.0066,0;6.9424,-1.0066,0;1.7286,-1.0037,0;5.2073,-1.0091,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;5.2198,-4.0129,0;5.2256,-6.0233,0;6.0726,.4947,0;6.0786,-1.5104,0;5.1999,-.0039,0;1.7328,-.0038,0;3.4679,-.0064,0;5.2169,-3.0129,0;4.3683,-9.5384,0;6.1031,-9.5334,0;4.3654,-8.5333,0;6.1002,-8.5283,0;6.0741,1.4947,0;5.24,-11.0335,0;5.2285,-7.0233,0;0,2.0104,0;3.4722,-1.0114,0;2.5982,.4974,0;5.2372,-10.0335,0;5.2313,-8.0233,0;4.3332,.4948,0;6.0814,-2.5104,0;4.3494,-2.5154,0;-1.3001,.2469,0;0,-.5,0;6.5206,-4.256,0;3.9203,-4.2635,0;6.5261,-5.7605,0;3.9236,-5.7681,0;7.3769,.2434,0;7.3758,-1.256,0;1.2949,-1.2525,0;4.7754,-1.261,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;4.1995,-10.009,0;3.8756,-9.4534,0;6.5953,-9.4456,0;6.2746,-10.003,0;3.8734,-8.6225,0;4.1912,-8.0646,0;6.2717,-8.0586,0;6.5927,-8.6146,0;6.5741,1.494,0;5.5741,1.4955,0;6.0749,1.9947,0;5.74,-11.032,0;4.74,-11.0349,0;5.2415,-11.5335,0;5.7285,-7.0218,0;4.7285,-7.0247,0;4.3325,.9948,0;6.5152,-2.7591,0;
Duplicates	DB00619_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00619_p0.sdf