CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16844_p0 (13136)

Formula C₃₀H₂₇N₅O

MW 473.58

InChIKey KLRRGBHZCJLIEL-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 6.8574

PSA 78.94

MR 146.273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.48725

PM7_Total_Energy_ev -5274.28537

PM7_Electronic_Energy_ev -47394.53196

PM7_Dipole_Debye 6.62356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 509.99

PM7_COSMO_Volue_cubic_ang 571.71

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 3.4814774317704686

OPENEYE_Name ~{N}-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide

SMILES c1ccc(cc1)c2c3ccccc3nc(n2)Nc4ccc(cc4)C(=O)Nc5cc(ccc5C)CNC

Canonical_SMILES CNCc1ccc(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)/f/h32-33H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0825,-.499,0;6.9495,1.0038,0;11.2865,-1.5001,0;11.2891,-.5,0;.8679,1.5135,0;5.2118,.0033,0;6.0788,1.5061,0;9.5514,-1.5005,0;1.7371,0,0;2.6037,-2.2489,0;6.9469,.0038,0;10.4221,-2.0029,0;10.4184,.0023,0;1.7358,1.0056,0;5.2056,1.0084,0;9.5452,-.4954,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8131,-.4959,0;10.4211,1.0023,0;9.5605,-4.5044,0;10.4238,-3.0029,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;8.679,.0043,0;10.4256,-4.0029,0;7.8134,-1.4959,0;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;6.0834,-.999,0;7.3828,1.2533,0;11.7196,-1.7499,0;11.7224,-.2505,0;.8679,2.0135,0;4.7796,-.2481,0;6.0801,2.0061,0;9.1192,-1.7519,0;10.9211,1.001,0;9.9211,1.0036,0;10.4224,1.5023,0;9.8112,-4.937,0;9.3097,-4.0718,0;9.1279,-4.7551,0;9.9238,-3.0037,0;10.9238,-3.002,0;4.3392,2.0082,0;8.6788,.5043,0;10.8591,-4.2521,0;

Duplicates DB16844_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.sdf

Formula	C₃₀H₂₇N₅O
MW	473.58
InChIKey	KLRRGBHZCJLIEL-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	6.8574
PSA	78.94
MR	146.273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.48725
PM7_Total_Energy_ev	-5274.28537
PM7_Electronic_Energy_ev	-47394.53196
PM7_Dipole_Debye	6.62356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	509.99
PM7_COSMO_Volue_cubic_ang	571.71
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	3.4814774317704686
OPENEYE_Name	~{N}-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
SMILES	c1ccc(cc1)c2c3ccccc3nc(n2)Nc4ccc(cc4)C(=O)Nc5cc(ccc5C)CNC
Canonical_SMILES	CNCc1ccc(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)/f/h32-33H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.0825,-.499,0;6.9495,1.0038,0;11.2865,-1.5001,0;11.2891,-.5,0;.8679,1.5135,0;5.2118,.0033,0;6.0788,1.5061,0;9.5514,-1.5005,0;1.7371,0,0;2.6037,-2.2489,0;6.9469,.0038,0;10.4221,-2.0029,0;10.4184,.0023,0;1.7358,1.0056,0;5.2056,1.0084,0;9.5452,-.4954,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8131,-.4959,0;10.4211,1.0023,0;9.5605,-4.5044,0;10.4238,-3.0029,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;8.679,.0043,0;10.4256,-4.0029,0;7.8134,-1.4959,0;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;6.0834,-.999,0;7.3828,1.2533,0;11.7196,-1.7499,0;11.7224,-.2505,0;.8679,2.0135,0;4.7796,-.2481,0;6.0801,2.0061,0;9.1192,-1.7519,0;10.9211,1.001,0;9.9211,1.0036,0;10.4224,1.5023,0;9.8112,-4.937,0;9.3097,-4.0718,0;9.1279,-4.7551,0;9.9238,-3.0037,0;10.9238,-3.002,0;4.3392,2.0082,0;8.6788,.5043,0;10.8591,-4.2521,0;
Duplicates	DB16844_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16844_p0.sdf