CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16640_p7 (13065)

Formula C₃₀H₃₆N₇O₂

MW 526.66

InChIKey DOEOECWDNSEFDN-OPTCRFNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

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 3.65

logP 4.0366

PSA 88.75

MR 159.189

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.69552

PM7_Total_Energy_ev -6055.41202

PM7_Electronic_Energy_ev -67785.57855

PM7_Dipole_Debye 13.21514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -3.065

PM7_COSMO_Area_square_ang 475.32

PM7_COSMO_Volue_cubic_ang 682.24

PM7_Electron_Affinity_ev 3.065

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -6.7845

PM7_Electronigativity_ev 6.7845

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 6.18758438634225

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

SMILES c1ccc2c(c1)c(cn2C3CC3)c4ccnc(n4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/p+1/fC30H36N7O2/h32,34-35H/q+1

InChI_3D 1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/p+1

AuxInfo 1/1/N:19,26,27,25,28,20,1,2,3,4,22,23,5,8,30,29,6,7,9,24,10,11,17,13,14,12,15,16,21,18,31,35,32,34,37,36,33,38,39/E:(2,3)(11,12)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;s22;s22s23;;;;;;s29;s8d18;d17s18;s9s12s24;s14s18;s13s21;s15s25s29;s26s27s30;d21;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;s37;/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;3.995,2.1293,0;3.6208,3.0566,0;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;4.4841,2.2332,0;4.0127,1.6296,0;3.2866,3.4285,0;4.045,3.3212,0;2.5615,2.503,0;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 DB16640_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.sdf

Formula	C₃₀H₃₆N₇O₂
MW	526.66
InChIKey	DOEOECWDNSEFDN-OPTCRFNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
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	3.65
logP	4.0366
PSA	88.75
MR	159.189
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.69552
PM7_Total_Energy_ev	-6055.41202
PM7_Electronic_Energy_ev	-67785.57855
PM7_Dipole_Debye	13.21514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-3.065
PM7_COSMO_Area_square_ang	475.32
PM7_COSMO_Volue_cubic_ang	682.24
PM7_Electron_Affinity_ev	3.065
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-6.7845
PM7_Electronigativity_ev	6.7845
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	6.18758438634225
OPENEYE_Name	2-[4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C3CC3)c4ccnc(n4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/p+1/fC30H36N7O2/h32,34-35H/q+1
InChI_3D	1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)/p+1
AuxInfo	1/1/N:19,26,27,25,28,20,1,2,3,4,22,23,5,8,30,29,6,7,9,24,10,11,17,13,14,12,15,16,21,18,31,35,32,34,37,36,33,38,39/E:(2,3)(11,12)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d3;d9s10;d4s10;d6;s6;d7s13;s7d14;s5s11;;;d19;s20;;s22;s22s23;;;;;;s29;s8d18;d17s18;s9s12s24;s14s18;s13s21;s15s25s29;s26s27s30;d21;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s35;s37;/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;3.995,2.1293,0;3.6208,3.0566,0;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;4.4841,2.2332,0;4.0127,1.6296,0;3.2866,3.4285,0;4.045,3.3212,0;2.5615,2.503,0;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	DB16640_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16640_p7.sdf