CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195190_m2 (108378)

Formula C₂₄H₂₄N₄O₂

MW 400.48

InChIKey PDGVGAAXMRKVPG-SWUIVHNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 6.5341

PSA 82.29

MR 121.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.44783

PM7_Total_Energy_ev -4606.21576

PM7_Electronic_Energy_ev -38610.95948

PM7_Dipole_Debye 1.60628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 425.69

PM7_COSMO_Volue_cubic_ang 481.38

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 2.8326570652173912

OPENEYE_Name ~{N}2-(4-isopropylphenyl)-5-(3-methoxyphenoxy)quinazoline-2,4-diamine

SMILES c1cc2c(c(c1)Oc3cccc(c3)OC)c(nc(n2)Nc4ccc(cc4)C(C)C)N

Canonical_SMILES COc1cccc(c1)Oc1cccc2c1c(N)nc(n2)Nc1ccc(cc1)C(C)C

InChI 1/C24H24N4O2/c1-15(2)16-10-12-17(13-11-16)26-24-27-20-8-5-9-21(22(20)23(25)28-24)30-19-7-4-6-18(14-19)29-3/h4-15H,1-3H3,(H3,25,26,27,28)/f/h26H,25H2

InChI_3D 1S/C24H24N4O2/c1-15(2)16-10-12-17(13-11-16)26-24-27-20-8-5-9-21(22(20)23(25)28-24)30-19-7-4-6-18(14-19)29-3/h4-15H,1-3H3,(H3,25,26,27,28)

AuxInfo 1/1/N:21,22,23,2,1,10,9,5,8,3,4,6,7,11,24,13,15,17,16,14,18,12,19,20,27,28,25,26,30,29/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;s1;d2;s2;;;s3d4;s5d12;s6d7;s9d11;d10s11;d8s12;s12;;;;;s13s21s22;s14d20;d19s20;s19;s15s20;s16s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;/rC:0,1.0056,0;-1.5141,-3.8757,0;3.4711,4.0208,0;5.2061,4.0213,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;;-.65,-3.3722,0;-2.3851,-3.3741,0;-1.5193,-1.8706,0;1.7371,0,0;4.3384,4.5186,0;1.7358,1.0056,0;4.3391,2.5082,0;-.6482,-2.3722,0;-2.3922,-2.369,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3379,6.2689,0;4.3376,7.2686,0;-4.1243,-2.371,0;4.3379,6.2686,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.2588,-1.87,0;-.4337,1.2543,0;-1.5128,-4.3757,0;3.0384,4.2713,0;5.6387,4.2721,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;-.4326,-.2506,0;-.2167,-3.6218,0;-2.8171,-3.6259,0;-1.5184,-1.3706,0;5.338,5.7689,0;5.3377,6.7689,0;5.8379,6.269,0;4.8376,7.2687,0;3.8376,7.2684,0;4.3374,7.7686,0;-3.8738,-2.8037,0;-4.3748,-1.9382,0;-4.557,-2.6214,0;3.8379,6.2684,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates ChEBI195190_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.sdf

Formula	C₂₄H₂₄N₄O₂
MW	400.48
InChIKey	PDGVGAAXMRKVPG-SWUIVHNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	6.5341
PSA	82.29
MR	121.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.44783
PM7_Total_Energy_ev	-4606.21576
PM7_Electronic_Energy_ev	-38610.95948
PM7_Dipole_Debye	1.60628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	425.69
PM7_COSMO_Volue_cubic_ang	481.38
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	2.8326570652173912
OPENEYE_Name	~{N}2-(4-isopropylphenyl)-5-(3-methoxyphenoxy)quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)Oc3cccc(c3)OC)c(nc(n2)Nc4ccc(cc4)C(C)C)N
Canonical_SMILES	COc1cccc(c1)Oc1cccc2c1c(N)nc(n2)Nc1ccc(cc1)C(C)C
InChI	1/C24H24N4O2/c1-15(2)16-10-12-17(13-11-16)26-24-27-20-8-5-9-21(22(20)23(25)28-24)30-19-7-4-6-18(14-19)29-3/h4-15H,1-3H3,(H3,25,26,27,28)/f/h26H,25H2
InChI_3D	1S/C24H24N4O2/c1-15(2)16-10-12-17(13-11-16)26-24-27-20-8-5-9-21(22(20)23(25)28-24)30-19-7-4-6-18(14-19)29-3/h4-15H,1-3H3,(H3,25,26,27,28)
AuxInfo	1/1/N:21,22,23,2,1,10,9,5,8,3,4,6,7,11,24,13,15,17,16,14,18,12,19,20,27,28,25,26,30,29/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;s1;d2;s2;;;s3d4;s5d12;s6d7;s9d11;d10s11;d8s12;s12;;;;;s13s21s22;s14d20;d19s20;s19;s15s20;s16s18;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s27;s28;/rC:0,1.0056,0;-1.5141,-3.8757,0;3.4711,4.0208,0;5.2061,4.0213,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;;-.65,-3.3722,0;-2.3851,-3.3741,0;-1.5193,-1.8706,0;1.7371,0,0;4.3384,4.5186,0;1.7358,1.0056,0;4.3391,2.5082,0;-.6482,-2.3722,0;-2.3922,-2.369,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3379,6.2689,0;4.3376,7.2686,0;-4.1243,-2.371,0;4.3379,6.2686,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.2588,-1.87,0;-.4337,1.2543,0;-1.5128,-4.3757,0;3.0384,4.2713,0;5.6387,4.2721,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;-.4326,-.2506,0;-.2167,-3.6218,0;-2.8171,-3.6259,0;-1.5184,-1.3706,0;5.338,5.7689,0;5.3377,6.7689,0;5.8379,6.269,0;4.8376,7.2687,0;3.8376,7.2684,0;4.3374,7.7686,0;-3.8738,-2.8037,0;-4.3748,-1.9382,0;-4.557,-2.6214,0;3.8379,6.2684,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	ChEBI195190_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195190_m2.sdf