CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16844_p7 (13137)

Formula C₃₀H₂₈N₅O

MW 474.58

InChIKey KLRRGBHZCJLIEL-IMRSZNQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.4403

PSA 83.52

MR 147.53

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.45758

PM7_Total_Energy_ev -5281.80116

PM7_Electronic_Energy_ev -47944.73769

PM7_Dipole_Debye 29.94863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 512.33

PM7_COSMO_Volue_cubic_ang 575.48

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -6.988

PM7_Electronigativity_ev 6.988

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 7.653941065830721

OPENEYE_Name methyl-[[4-methyl-3-[[4-[(4-phenylquinazolin-2-yl)amino]benzoyl]amino]phenyl]methyl]ammonium

SMILES c1ccc(cc1)c2c3ccccc3nc(n2)Nc4ccc(cc4)C(=O)Nc5cc(ccc5C)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C

InChI 1/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)/p+1/fC30H28N5O/h31-33H/q+1

InChI_3D 1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)/p+1

AuxInfo 1/1/N:28,29,1,3,4,2,5,7,8,6,13,12,11,9,10,14,15,16,30,21,20,18,19,23,17,22,24,25,27,26,35,33,34,31,32,36/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;;d11;s5;d9;s10;;d6;d7s8;s9d10;s11d16;s12;d13s17;s14d15;s16d21;s17s18;;s19;s21;;s20;s22d26;d25s26;s23s26;s24s27;s29s30;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s35;s35;/rC:2.6035,-4.2593,0;;1.7361,-3.7617,0;3.4711,-3.7619,0;0,1.0056,0;.8679,-.4977,0;1.7361,-2.7565,0;3.4711,-2.7567,0;3.4711,4.0208,0;5.2061,4.0213,0;3.471,9.0287,0;2.6037,8.5309,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;4.339,7.5263,0;1.7371,0,0;2.6037,-2.2489,0;4.3384,4.5186,0;4.3387,8.5315,0;2.604,7.5257,0;1.7358,1.0056,0;4.3391,2.5082,0;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3381,5.5186,0;1.7366,7.028,0;6.9341,10.036,0;5.2038,9.033,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;3.4719,6.0183,0;6.0689,9.5345,0;5.204,6.0188,0;2.6035,-4.7593,0;-.4326,-.2506,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4337,1.2543,0;.8677,-.9977,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.0384,4.2713,0;5.6387,4.2721,0;3.4708,9.5287,0;2.1709,8.7814,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;4.7728,7.2777,0;1.4878,7.4617,0;1.303,6.7792,0;1.9855,6.5943,0;7.1848,9.6035,0;6.6833,10.4686,0;7.3667,10.2868,0;4.953,9.4656,0;5.4546,8.6004,0;4.7725,1.2583,0;3.039,5.7682,0;6.3197,9.1019,0;5.8182,9.9671,0;

Duplicates DB16844_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.sdf

Formula	C₃₀H₂₈N₅O
MW	474.58
InChIKey	KLRRGBHZCJLIEL-IMRSZNQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.4403
PSA	83.52
MR	147.53
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.45758
PM7_Total_Energy_ev	-5281.80116
PM7_Electronic_Energy_ev	-47944.73769
PM7_Dipole_Debye	29.94863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	512.33
PM7_COSMO_Volue_cubic_ang	575.48
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-6.988
PM7_Electronigativity_ev	6.988
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	7.653941065830721
OPENEYE_Name	methyl-[[4-methyl-3-[[4-[(4-phenylquinazolin-2-yl)amino]benzoyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(cc1)c2c3ccccc3nc(n2)Nc4ccc(cc4)C(=O)Nc5cc(ccc5C)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1nc2ccccc2c(n1)c1ccccc1)C
InChI	1/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)/p+1/fC30H28N5O/h31-33H/q+1
InChI_3D	1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)/p+1
AuxInfo	1/1/N:28,29,1,3,4,2,5,7,8,6,13,12,11,9,10,14,15,16,30,21,20,18,19,23,17,22,24,25,27,26,35,33,34,31,32,36/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;;d11;s5;d9;s10;;d6;d7s8;s9d10;s11d16;s12;d13s17;s14d15;s16d21;s17s18;;s19;s21;;s20;s22d26;d25s26;s23s26;s24s27;s29s30;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s35;s35;/rC:2.6035,-4.2593,0;;1.7361,-3.7617,0;3.4711,-3.7619,0;0,1.0056,0;.8679,-.4977,0;1.7361,-2.7565,0;3.4711,-2.7567,0;3.4711,4.0208,0;5.2061,4.0213,0;3.471,9.0287,0;2.6037,8.5309,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;4.339,7.5263,0;1.7371,0,0;2.6037,-2.2489,0;4.3384,4.5186,0;4.3387,8.5315,0;2.604,7.5257,0;1.7358,1.0056,0;4.3391,2.5082,0;3.4716,7.0183,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3381,5.5186,0;1.7366,7.028,0;6.9341,10.036,0;5.2038,9.033,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;3.4719,6.0183,0;6.0689,9.5345,0;5.204,6.0188,0;2.6035,-4.7593,0;-.4326,-.2506,0;1.3034,-4.0123,0;3.9037,-4.0125,0;-.4337,1.2543,0;.8677,-.9977,0;1.3024,-2.5078,0;3.9049,-2.508,0;3.0384,4.2713,0;5.6387,4.2721,0;3.4708,9.5287,0;2.1709,8.7814,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;4.7728,7.2777,0;1.4878,7.4617,0;1.303,6.7792,0;1.9855,6.5943,0;7.1848,9.6035,0;6.6833,10.4686,0;7.3667,10.2868,0;4.953,9.4656,0;5.4546,8.6004,0;4.7725,1.2583,0;3.039,5.7682,0;6.3197,9.1019,0;5.8182,9.9671,0;
Duplicates	DB16844_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p7.sdf