CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12897 (10667)

Formula C₂₅H₂₅N₃O₂

MW 399.49

InChIKey JUVQLZBJFOGEEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.3199

PSA 68.01

MR 120.068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.68769

PM7_Total_Energy_ev -4557.71957

PM7_Electronic_Energy_ev -39805.63519

PM7_Dipole_Debye 6.44272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 412.27

PM7_COSMO_Volue_cubic_ang 481.83

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.006551406563965

OPENEYE_Name 3-[(1~{S},2~{S})-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridyl)methyl]benzo[h]quinazolin-4-one

SMILES c1ccc2c(c1)c(cc3c2ncn(c3=O)C4CCCCC4O)Cc5ccc(nc5)C

Canonical_SMILES O[C@H]1CCCC[C@@H]1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)C

InChI 1/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3

InChI_3D 1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1

AuxInfo 1/0/N:24,1,2,18,19,3,4,20,21,6,5,25,7,8,16,15,12,13,9,10,11,22,23,14,17,26,27,28,30,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;s5d8;d7s9;s10d11;s6;;s11;;s18;s18;s19;s20;s21s22;s15;s12s13;s8d15;s14d16;s16s17s22;d17;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s30;/rC:;-.5086,-.8754,0;-.5031,.8809,0;-1.5202,-.8698,0;-1.5004,4.3568,0;-1.0005,5.2229,0;-3.0211,1.761,0;-.0001,3.4851,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-1.0053,3.4879,0;-2.0126,1.7601,0;-3.0336,.0142,0;.0047,5.2201,0;-4.5433,-.8462,0;-4.5316,.8935,0;-8.5033,-.2429,0;-8.3433,-1.2301,0;-7.7321,.3937,0;-7.4025,-1.5841,0;-6.7914,.0397,0;-6.6218,-.9511,0;.5045,6.0863,0;-1.509,2.624,0;.51,4.3512,0;-3.5356,-.8539,0;-5.0414,.0275,0;-5.0255,1.763,0;-5.7663,-2.4777,0;.5,-.0019,0;-.2604,-1.3094,0;-.2525,1.3136,0;-1.772,-1.3018,0;-2.0004,4.3582,0;-1.2499,5.6563,0;-3.2697,2.1948,0;.2474,3.0507,0;-4.7961,-1.2776,0;-8.749,.1925,0;-8.9752,-.4084,0;-8.8432,-1.2237,0;-8.4359,-1.7214,0;-7.4779,.8242,0;-8.1123,.7185,0;-7.658,-2.0139,0;-7.0243,-1.9112,0;-6.7001,.5313,0;-6.1504,-.7843,0;.9376,5.8363,0;.0715,6.3362,0;.7544,6.5193,0;-1.077,2.3722,0;-1.9409,2.8758,0;-6.0219,-2.9075,0;

Duplicates DB12897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.sdf

Formula	C₂₅H₂₅N₃O₂
MW	399.49
InChIKey	JUVQLZBJFOGEEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.3199
PSA	68.01
MR	120.068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.68769
PM7_Total_Energy_ev	-4557.71957
PM7_Electronic_Energy_ev	-39805.63519
PM7_Dipole_Debye	6.44272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	412.27
PM7_COSMO_Volue_cubic_ang	481.83
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.006551406563965
OPENEYE_Name	3-[(1~{S},2~{S})-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridyl)methyl]benzo[h]quinazolin-4-one
SMILES	c1ccc2c(c1)c(cc3c2ncn(c3=O)C4CCCCC4O)Cc5ccc(nc5)C
Canonical_SMILES	O[C@H]1CCCC[C@@H]1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)C
InChI	1/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3
InChI_3D	1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
AuxInfo	1/0/N:24,1,2,18,19,3,4,20,21,6,5,25,7,8,16,15,12,13,9,10,11,22,23,14,17,26,27,28,30,29/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;s7;s5d8;d7s9;s10d11;s6;;s11;;s18;s18;s19;s20;s21s22;s15;s12s13;s8d15;s14d16;s16s17s22;d17;s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s30;/rC:;-.5086,-.8754,0;-.5031,.8809,0;-1.5202,-.8698,0;-1.5004,4.3568,0;-1.0005,5.2229,0;-3.0211,1.761,0;-.0001,3.4851,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-1.0053,3.4879,0;-2.0126,1.7601,0;-3.0336,.0142,0;.0047,5.2201,0;-4.5433,-.8462,0;-4.5316,.8935,0;-8.5033,-.2429,0;-8.3433,-1.2301,0;-7.7321,.3937,0;-7.4025,-1.5841,0;-6.7914,.0397,0;-6.6218,-.9511,0;.5045,6.0863,0;-1.509,2.624,0;.51,4.3512,0;-3.5356,-.8539,0;-5.0414,.0275,0;-5.0255,1.763,0;-5.7663,-2.4777,0;.5,-.0019,0;-.2604,-1.3094,0;-.2525,1.3136,0;-1.772,-1.3018,0;-2.0004,4.3582,0;-1.2499,5.6563,0;-3.2697,2.1948,0;.2474,3.0507,0;-4.7961,-1.2776,0;-8.749,.1925,0;-8.9752,-.4084,0;-8.8432,-1.2237,0;-8.4359,-1.7214,0;-7.4779,.8242,0;-8.1123,.7185,0;-7.658,-2.0139,0;-7.0243,-1.9112,0;-6.7001,.5313,0;-6.1504,-.7843,0;.9376,5.8363,0;.0715,6.3362,0;.7544,6.5193,0;-1.077,2.3722,0;-1.9409,2.8758,0;-6.0219,-2.9075,0;
Duplicates	DB12897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12897.sdf