CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11651 (9352)

Formula C₃₀H₂₃N₅O

MW 469.54

InChIKey JOGKUKXHTYWRGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 5.89378

PSA 76.5

MR 143.854

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.69402

PM7_Total_Energy_ev -5219.70404

PM7_Electronic_Energy_ev -49889.61807

PM7_Dipole_Debye 4.58651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 455.48

PM7_COSMO_Volue_cubic_ang 564.31

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 3.4478159340659342

OPENEYE_Name 2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile

SMILES C(#N)C(c1ccc(cc1)n2c3c4cc(ccc4ncc3n(c2=O)C)c5cc6ccccc6nc5)(C)C

Canonical_SMILES N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)C)(C)C

InChI 1/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

InChI_3D 1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

AuxInfo 1/0/N:27,28,29,2,3,4,8,5,6,7,10,11,9,12,13,14,15,1,18,16,19,20,23,17,21,22,24,25,26,30,31,32,33,35,34,36/E:(1,2)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3;d5;d6;s7;;;;;d4s12;s13;s5d13;d12s14s18;s6d7;d8s16;s9s17;s10d11;d15;d17s24;;;;;s1s20s27s28;t1;d14s21;s15d22;s23s25s26;s24s26s29;d26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-1.0268,6.7907,0;-4.3479,1.4808,0;-4.3565,2.4897,0;-3.473,.9889,0;;1.2849,5.5078,0;-.0081,4.3509,0;-3.4902,3.0066,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-1.7398,.9977,0;.8679,1.5134,0;-.8717,2.5118,0;3.4748,.0022,0;-2.6109,1.4956,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.3067,5.3001,0;-2.6151,2.5045,0;1.7371,0,0;1.6472,3.8018,0;3.4726,1.0054,0;2.6012,1.5124,0;3.817,2.5999,0;-1.1053,5.3786,0;.3852,6.7121,0;5.2015,1.4663,0;-.36,6.0454,0;-1.6936,7.5359,0;-1.7484,3.0155,0;2.6038,-.4989,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;-4.7784,1.2265,0;-4.7923,2.7347,0;-3.4682,.4889,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;-3.4944,3.5066,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-1.7383,.4977,0;.8679,2.0134,0;-.4395,2.7632,0;3.9079,-.2477,0;-.7719,5.006,0;-1.4387,5.7513,0;-1.478,5.0452,0;.0518,7.0848,0;.7186,6.3395,0;.7579,7.0455,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;

Duplicates DB11651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.sdf

Formula	C₃₀H₂₃N₅O
MW	469.54
InChIKey	JOGKUKXHTYWRGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	5.89378
PSA	76.5
MR	143.854
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.69402
PM7_Total_Energy_ev	-5219.70404
PM7_Electronic_Energy_ev	-49889.61807
PM7_Dipole_Debye	4.58651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	455.48
PM7_COSMO_Volue_cubic_ang	564.31
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	3.4478159340659342
OPENEYE_Name	2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
SMILES	C(#N)C(c1ccc(cc1)n2c3c4cc(ccc4ncc3n(c2=O)C)c5cc6ccccc6nc5)(C)C
Canonical_SMILES	N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)C)(C)C
InChI	1/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
InChI_3D	1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
AuxInfo	1/0/N:27,28,29,2,3,4,8,5,6,7,10,11,9,12,13,14,15,1,18,16,19,20,23,17,21,22,24,25,26,30,31,32,33,35,34,36/E:(1,2)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s3;d5;d6;s7;;;;;d4s12;s13;s5d13;d12s14s18;s6d7;d8s16;s9s17;s10d11;d15;d17s24;;;;;s1s20s27s28;t1;d14s21;s15d22;s23s25s26;s24s26s29;d26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-1.0268,6.7907,0;-4.3479,1.4808,0;-4.3565,2.4897,0;-3.473,.9889,0;;1.2849,5.5078,0;-.0081,4.3509,0;-3.4902,3.0066,0;.8679,-.4978,0;1.9552,4.7586,0;.6621,3.6018,0;-1.7398,.9977,0;.8679,1.5134,0;-.8717,2.5118,0;3.4748,.0022,0;-2.6109,1.4956,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;.3067,5.3001,0;-2.6151,2.5045,0;1.7371,0,0;1.6472,3.8018,0;3.4726,1.0054,0;2.6012,1.5124,0;3.817,2.5999,0;-1.1053,5.3786,0;.3852,6.7121,0;5.2015,1.4663,0;-.36,6.0454,0;-1.6936,7.5359,0;-1.7484,3.0155,0;2.6038,-.4989,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;-4.7784,1.2265,0;-4.7923,2.7347,0;-3.4682,.4889,0;-.4327,-.2506,0;1.4403,5.983,0;-.4976,4.2492,0;-3.4944,3.5066,0;.8677,-.9978,0;2.4443,4.8625,0;.5047,3.1272,0;-1.7383,.4977,0;.8679,2.0134,0;-.4395,2.7632,0;3.9079,-.2477,0;-.7719,5.006,0;-1.4387,5.7513,0;-1.478,5.0452,0;.0518,7.0848,0;.7186,6.3395,0;.7579,7.0455,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;
Duplicates	DB11651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11651.sdf