CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07514 (6968)

Formula C₂₄H₂₃N₅O

MW 397.48

InChIKey LHLGUOHREUTYTO-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.7606

PSA 85.83

MR 124.531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.99864

PM7_Total_Energy_ev -4484.05298

PM7_Electronic_Energy_ev -38213.08549

PM7_Dipole_Debye 4.23059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 412.05

PM7_COSMO_Volue_cubic_ang 471.94

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 2.859627869295166

OPENEYE_Name 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methyl-pyridin-2-one

SMILES c1cc2c(cc1c3c(ccn(c3=O)c4ccc5c(c4)NCC5(C)C)C)cnc(n2)N

Canonical_SMILES Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C

InChI 1/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)/f/h25H2

InChI_3D 1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)

AuxInfo 1/1/N:22,23,24,1,4,2,3,15,16,5,6,7,20,18,9,8,12,10,11,13,17,19,14,21,29,25,27,26,28,30/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5d7;s1d5;s2;s3s8;s4d6;s6d10;;;d15;s9;s15d17;s17;;s10s20;s18;s21;s21;s7d14;d11s14;s13s20;s12s16s19;s14;d19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s29;s29;/rC:0,1.0056,0;-.8601,-5.2651,0;.8679,1.5135,0;-.8602,-4.2645,0;.8679,-.4977,0;-2.6052,-4.2645,0;2.6038,-.4989,0;1.7371,0,0;;-1.7227,-5.7711,0;1.7358,1.0056,0;-1.7328,-3.7642,0;-2.5963,-5.2702,0;3.4735,1.0079,0;-2.6003,-.5013,0;-2.6003,-1.5065,0;-.8653,-.5013,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-2.9304,-6.8651,0;-1.9291,-6.7568,0;-1.7328,.9962,0;-1.9238,-8.5068,0;-.9343,-6.8583,0;3.4748,.0023,0;2.6012,1.5123,0;-3.3426,-5.9463,0;-1.7328,-2.0142,0;4.9888,1.8834,0;.0022,-2.0039,0;-.4337,1.2543,0;-.4263,-5.5136,0;.8679,2.0135,0;-.4276,-4.0138,0;.8677,-.9977,0;-3.039,-4.0158,0;2.6038,-.9989,0;-3.0329,-.2507,0;-3.034,-1.7552,0;-3.4055,-7.021,0;-2.825,-7.3538,0;-1.2328,.9962,0;-2.2328,.9962,0;-1.7328,1.4962,0;-1.4238,-8.5053,0;-2.4238,-8.5083,0;-1.9223,-9.0068,0;-.985,-7.3558,0;-.8835,-6.3609,0;-.4368,-6.9091,0;-3.832,-5.8438,0;4.9886,2.3834,0;5.4219,1.6335,0;

Duplicates DB07514

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.sdf

Formula	C₂₄H₂₃N₅O
MW	397.48
InChIKey	LHLGUOHREUTYTO-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.7606
PSA	85.83
MR	124.531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.99864
PM7_Total_Energy_ev	-4484.05298
PM7_Electronic_Energy_ev	-38213.08549
PM7_Dipole_Debye	4.23059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	412.05
PM7_COSMO_Volue_cubic_ang	471.94
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	2.859627869295166
OPENEYE_Name	3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methyl-pyridin-2-one
SMILES	c1cc2c(cc1c3c(ccn(c3=O)c4ccc5c(c4)NCC5(C)C)C)cnc(n2)N
Canonical_SMILES	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C
InChI	1/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)/f/h25H2
InChI_3D	1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
AuxInfo	1/1/N:22,23,24,1,4,2,3,15,16,5,6,7,20,18,9,8,12,10,11,13,17,19,14,21,29,25,27,26,28,30/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5d7;s1d5;s2;s3s8;s4d6;s6d10;;;d15;s9;s15d17;s17;;s10s20;s18;s21;s21;s7d14;d11s14;s13s20;s12s16s19;s14;d19;s1;s2;s3;s4;s5;s6;s7;s15;s16;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s29;s29;/rC:0,1.0056,0;-.8601,-5.2651,0;.8679,1.5135,0;-.8602,-4.2645,0;.8679,-.4977,0;-2.6052,-4.2645,0;2.6038,-.4989,0;1.7371,0,0;;-1.7227,-5.7711,0;1.7358,1.0056,0;-1.7328,-3.7642,0;-2.5963,-5.2702,0;3.4735,1.0079,0;-2.6003,-.5013,0;-2.6003,-1.5065,0;-.8653,-.5013,0;-1.7328,-.0038,0;-.8653,-1.5065,0;-2.9304,-6.8651,0;-1.9291,-6.7568,0;-1.7328,.9962,0;-1.9238,-8.5068,0;-.9343,-6.8583,0;3.4748,.0023,0;2.6012,1.5123,0;-3.3426,-5.9463,0;-1.7328,-2.0142,0;4.9888,1.8834,0;.0022,-2.0039,0;-.4337,1.2543,0;-.4263,-5.5136,0;.8679,2.0135,0;-.4276,-4.0138,0;.8677,-.9977,0;-3.039,-4.0158,0;2.6038,-.9989,0;-3.0329,-.2507,0;-3.034,-1.7552,0;-3.4055,-7.021,0;-2.825,-7.3538,0;-1.2328,.9962,0;-2.2328,.9962,0;-1.7328,1.4962,0;-1.4238,-8.5053,0;-2.4238,-8.5083,0;-1.9223,-9.0068,0;-.985,-7.3558,0;-.8835,-6.3609,0;-.4368,-6.9091,0;-3.832,-5.8438,0;4.9886,2.3834,0;5.4219,1.6335,0;
Duplicates	DB07514
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07514.sdf