CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09330_p0 (8954)

Formula C₂₈H₃₃N₇O₂

MW 499.61

InChIKey DUYJMQONPNNFPI-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.6558

PSA 87.55

MR 150.431

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.88085

PM7_Total_Energy_ev -5776.0322

PM7_Electronic_Energy_ev -58657.74307

PM7_Dipole_Debye 4.00821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.909

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 505.65

PM7_COSMO_Volue_cubic_ang 646.91

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 7.909

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.131

PM7_Electronigativity_ev 4.131

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 2.2584913975648493

OPENEYE_Name ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC

InChI 1/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/f/h30,32H

InChI_3D 1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

AuxInfo 1/1/N:19,24,25,23,22,26,20,1,2,3,4,5,8,28,27,6,7,9,10,11,17,13,14,12,15,16,21,18,29,33,30,32,35,34,31,36,37/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;;;;;;s27;s8d18;d17s18;s9s12s22;s14s18;s13s21;s15s23s27;s24s25s28;d21;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;4.292,-2.4247,0;1.4249,-6.9046,0;2.403,-7.1126,0;3.0722,-6.3696,0;3.0028,2.268,0;5.8362,-7.1817,0;10.1103,-6.3258,0;9.7475,-8.0195,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;9.44,-7.0679,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;1.0903,-7.2762,0;1.2704,-6.4291,0;2.5575,-7.5882,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.7392,-5.9907,0;10.4813,-6.661,0;10.4454,-5.9548,0;10.2233,-7.8657,0;9.2718,-8.1732,0;9.9013,-8.4952,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.5669,-6.3696,0;8.3575,-7.3474,0;5.6043,-2.2574,0;4.2048,-7.0531,0;

Duplicates DB09330_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.sdf

Formula	C₂₈H₃₃N₇O₂
MW	499.61
InChIKey	DUYJMQONPNNFPI-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.6558
PSA	87.55
MR	150.431
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.88085
PM7_Total_Energy_ev	-5776.0322
PM7_Electronic_Energy_ev	-58657.74307
PM7_Dipole_Debye	4.00821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.909
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	505.65
PM7_COSMO_Volue_cubic_ang	646.91
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	7.909
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.131
PM7_Electronigativity_ev	4.131
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	2.2584913975648493
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC
InChI	1/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/f/h30,32H
InChI_3D	1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
AuxInfo	1/1/N:19,24,25,23,22,26,20,1,2,3,4,5,8,28,27,6,7,9,10,11,17,13,14,12,15,16,21,18,29,33,30,32,35,34,31,36,37/E:(2,3)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;;;;;;s27;s8d18;d17s18;s9s12s22;s14s18;s13s21;s15s23s27;s24s25s28;d21;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;4.292,-2.4247,0;1.4249,-6.9046,0;2.403,-7.1126,0;3.0722,-6.3696,0;3.0028,2.268,0;5.8362,-7.1817,0;10.1103,-6.3258,0;9.7475,-8.0195,0;8.2142,-3.2483,0;7.4844,-6.649,0;8.4622,-6.8585,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;4.0503,-6.5776,0;6.5065,-6.4396,0;9.44,-7.0679,0;2.7633,-5.4185,0;7.2361,-3.0403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;1.0903,-7.2762,0;1.2704,-6.4291,0;2.5575,-7.5882,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.4652,-6.8466,0;6.2073,-7.5169,0;5.5011,-7.5528,0;9.7392,-5.9907,0;10.4813,-6.661,0;10.4454,-5.9548,0;10.2233,-7.8657,0;9.2718,-8.1732,0;9.9013,-8.4952,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.5669,-6.3696,0;8.3575,-7.3474,0;5.6043,-2.2574,0;4.2048,-7.0531,0;
Duplicates	DB09330_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p0.sdf