CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09330_p7 (8955)

Formula C₂₈H₃₄N₇O₂

MW 500.62

InChIKey DUYJMQONPNNFPI-WDKMHMJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 3.2387

PSA 88.75

MR 151.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.82143

PM7_Total_Energy_ev -5783.73368

PM7_Electronic_Energy_ev -62364.35752

PM7_Dipole_Debye 13.82235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -3.116

PM7_COSMO_Area_square_ang 461.23

PM7_COSMO_Volue_cubic_ang 645.97

PM7_Electron_Affinity_ev 3.116

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -6.8175

PM7_Electronigativity_ev 6.8175

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 6.278306936377144

OPENEYE_Name 2-[5-methoxy-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CC[NH+](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)/p+1/fC28H34N7O2/h30,32-33H/q+1

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)/p+1

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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;2.6421,-2.9607,0;6.8611,-4.7443,0;6.1919,-5.4875,0;5.2138,-5.2796,0;3.0028,2.268,0;2.7747,-8.9676,0;6.5846,-7.8645,0;7.3566,-9.0494,0;-.0472,-5.9321,0;4.4212,-8.43,0;5.3997,-8.6365,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;4.5447,-6.0227,0;3.4428,-8.2235,0;6.3781,-8.843,0;4.9048,-4.3285,0;.6219,-5.189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;3.7858,.5023,0;7.3501,-4.8483,0;6.7066,-4.2688,0;6.3465,-5.963,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.4026,-8.6336,0;3.1468,-9.3017,0;2.4407,-9.3397,0;6.0954,-7.7613,0;7.0738,-7.9677,0;6.6878,-7.3753,0;7.4598,-8.5602,0;7.2533,-9.5387,0;7.8458,-9.1527,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;4.5244,-7.9408,0;4.318,-8.9192,0;5.5029,-8.1472,0;5.2964,-9.1257,0;1.482,-3.5965,0;4.6992,-6.4983,0;6.2749,-9.3322,0;

Duplicates DB09330_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.sdf

Formula	C₂₈H₃₄N₇O₂
MW	500.62
InChIKey	DUYJMQONPNNFPI-WDKMHMJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	3.2387
PSA	88.75
MR	151.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.82143
PM7_Total_Energy_ev	-5783.73368
PM7_Electronic_Energy_ev	-62364.35752
PM7_Dipole_Debye	13.82235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-3.116
PM7_COSMO_Area_square_ang	461.23
PM7_COSMO_Volue_cubic_ang	645.97
PM7_Electron_Affinity_ev	3.116
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-6.8175
PM7_Electronigativity_ev	6.8175
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	6.278306936377144
OPENEYE_Name	2-[5-methoxy-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CC[NH+](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)/p+1/fC28H34N7O2/h30,32-33H/q+1
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)/p+1
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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;2.6421,-2.9607,0;6.8611,-4.7443,0;6.1919,-5.4875,0;5.2138,-5.2796,0;3.0028,2.268,0;2.7747,-8.9676,0;6.5846,-7.8645,0;7.3566,-9.0494,0;-.0472,-5.9321,0;4.4212,-8.43,0;5.3997,-8.6365,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;4.5447,-6.0227,0;3.4428,-8.2235,0;6.3781,-8.843,0;4.9048,-4.3285,0;.6219,-5.189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;3.7858,.5023,0;7.3501,-4.8483,0;6.7066,-4.2688,0;6.3465,-5.963,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.4026,-8.6336,0;3.1468,-9.3017,0;2.4407,-9.3397,0;6.0954,-7.7613,0;7.0738,-7.9677,0;6.6878,-7.3753,0;7.4598,-8.5602,0;7.2533,-9.5387,0;7.8458,-9.1527,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;4.5244,-7.9408,0;4.318,-8.9192,0;5.5029,-8.1472,0;5.2964,-9.1257,0;1.482,-3.5965,0;4.6992,-6.4983,0;6.2749,-9.3322,0;
Duplicates	DB09330_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09330_p7.sdf