CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188084 (2530024)

Formula C₁₉H₁₈N₄O₂

MW 334.38

InChIKey ACXJMJLAPMNBCX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.4848

PSA 83.15

MR 95.9054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.88622

PM7_Total_Energy_ev -3910.91611

PM7_Electronic_Energy_ev -29863.55501

PM7_Dipole_Debye 3.60385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 349.62

PM7_COSMO_Volue_cubic_ang 386.42

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.8981132075471696

OPENEYE_Name 9-methoxy-4-(5-methoxy-3-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

SMILES c1cc(cc-2c1CCc3c2nc(nc3c4cc(cnc4)OC)N)OC

Canonical_SMILES COc1cncc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)OC

InChI 1/C19H18N4O2/c1-24-13-5-3-11-4-6-15-17(12-7-14(25-2)10-21-9-12)22-19(20)23-18(15)16(11)8-13/h3,5,7-10H,4,6H2,1-2H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C19H18N4O2/c1-24-13-5-3-11-4-6-15-17(12-7-14(25-2)10-21-9-12)22-19(20)23-18(15)16(11)8-13/h3,5,7-10H,4,6H2,1-2H3,(H2,20,22,23)

AuxInfo 1/1/N:18,19,1,16,2,17,3,4,5,6,9,7,11,12,10,8,13,14,15,23,20,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d8;;s2d4;s3d6;s7d10;s8s10;;s9;s10s16;;;d5s6;s13d15;d14s15;s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-1.5202,-.8698,0;-6.4012,2.4236,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-.5086,-.8754,0;-5.3814,4.1501,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;.9878,-1.7476,0;-5.3643,5.882,0;-6.9015,3.2953,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-.0122,-1.7435,0;-4.8728,5.0111,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-1.772,-1.3018,0;-6.6535,1.992,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5188084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.sdf

Formula	C₁₉H₁₈N₄O₂
MW	334.38
InChIKey	ACXJMJLAPMNBCX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.4848
PSA	83.15
MR	95.9054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.88622
PM7_Total_Energy_ev	-3910.91611
PM7_Electronic_Energy_ev	-29863.55501
PM7_Dipole_Debye	3.60385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	349.62
PM7_COSMO_Volue_cubic_ang	386.42
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.8981132075471696
OPENEYE_Name	9-methoxy-4-(5-methoxy-3-pyridyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(cc-2c1CCc3c2nc(nc3c4cc(cnc4)OC)N)OC
Canonical_SMILES	COc1cncc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)OC
InChI	1/C19H18N4O2/c1-24-13-5-3-11-4-6-15-17(12-7-14(25-2)10-21-9-12)22-19(20)23-18(15)16(11)8-13/h3,5,7-10H,4,6H2,1-2H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C19H18N4O2/c1-24-13-5-3-11-4-6-15-17(12-7-14(25-2)10-21-9-12)22-19(20)23-18(15)16(11)8-13/h3,5,7-10H,4,6H2,1-2H3,(H2,20,22,23)
AuxInfo	1/1/N:18,19,1,16,2,17,3,4,5,6,9,7,11,12,10,8,13,14,15,23,20,21,22,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s4;s1d8;;s2d4;s3d6;s7d10;s8s10;;s9;s10s16;;;d5s6;s13d15;d14s15;s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s23;s23;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-1.5202,-.8698,0;-6.4012,2.4236,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-.5086,-.8754,0;-5.3814,4.1501,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;.9878,-1.7476,0;-5.3643,5.882,0;-6.9015,3.2953,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-.0122,-1.7435,0;-4.8728,5.0111,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-1.772,-1.3018,0;-6.6535,1.992,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;.9899,-1.2476,0;.9857,-2.2476,0;1.4878,-1.7497,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5188084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188084.sdf