CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07644 (7129)

Formula C₁₆H₁₅ClN₄O

MW 314.77

InChIKey IDHINEMSCUFEIP-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.75

PSA 87.05

MR 89.1428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.53774

PM7_Total_Energy_ev -3474.37321

PM7_Electronic_Energy_ev -25221.42957

PM7_Dipole_Debye 3.25701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 315.95

PM7_COSMO_Volue_cubic_ang 356.23

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.7419700819147574

OPENEYE_Name 5-[(1~{S})-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

SMILES c1cc(cc(c1)Cl)C(C)Oc2cccc3c2c(nc(n3)N)N

Canonical_SMILES Clc1cccc(c1)[C@@H](Oc1cccc2c1c(N)nc(n2)N)C

InChI 1/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1

AuxInfo 1/1/N:15,1,2,3,6,4,5,7,16,9,12,10,11,8,13,14,22,19,20,17,18,21/F:m/rA:37cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3d7;s4d8;d5s8;d6s7;s8;;;s9s15;s10d14;d13s14;s13;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s19;s19;s20;s20;/rC:.8728,-5.2482,0;0,1.0056,0;.3769,-4.3799,0;.8679,1.5135,0;;1.878,-5.25,0;1.8811,-3.515,0;1.7371,0,0;.8759,-3.5132,0;1.7358,1.0056,0;.8679,-.4977,0;2.3873,-4.3834,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8648,-2.4971,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;3.3873,-4.3852,0;.6214,-5.6804,0;-.4337,1.2543,0;-.1231,-4.379,0;.8679,2.0135,0;-.4326,-.2506,0;2.126,-5.6842,0;2.1306,-3.0817,0;-1.1147,-2.064,0;-.6149,-2.9302,0;-1.2979,-2.747,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB07644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.sdf

Formula	C₁₆H₁₅ClN₄O
MW	314.77
InChIKey	IDHINEMSCUFEIP-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.75
PSA	87.05
MR	89.1428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.53774
PM7_Total_Energy_ev	-3474.37321
PM7_Electronic_Energy_ev	-25221.42957
PM7_Dipole_Debye	3.25701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	315.95
PM7_COSMO_Volue_cubic_ang	356.23
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.7419700819147574
OPENEYE_Name	5-[(1~{S})-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
SMILES	c1cc(cc(c1)Cl)C(C)Oc2cccc3c2c(nc(n3)N)N
Canonical_SMILES	Clc1cccc(c1)[C@@H](Oc1cccc2c1c(N)nc(n2)N)C
InChI	1/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
AuxInfo	1/1/N:15,1,2,3,6,4,5,7,16,9,12,10,11,8,13,14,22,19,20,17,18,21/F:m/rA:37cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;s3d7;s4d8;d5s8;d6s7;s8;;;s9s15;s10d14;d13s14;s13;s14;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s19;s19;s20;s20;/rC:.8728,-5.2482,0;0,1.0056,0;.3769,-4.3799,0;.8679,1.5135,0;;1.878,-5.25,0;1.8811,-3.515,0;1.7371,0,0;.8759,-3.5132,0;1.7358,1.0056,0;.8679,-.4977,0;2.3873,-4.3834,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8648,-2.4971,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;3.3873,-4.3852,0;.6214,-5.6804,0;-.4337,1.2543,0;-.1231,-4.379,0;.8679,2.0135,0;-.4326,-.2506,0;2.126,-5.6842,0;2.1306,-3.0817,0;-1.1147,-2.064,0;-.6149,-2.9302,0;-1.2979,-2.747,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB07644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07644.sdf