CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186969 (2528853)

Formula C₁₇H₁₆N₄

MW 276.34

InChIKey SVCZETDQXQIZFL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 4.0985

PSA 63.83

MR 86.1111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.54414

PM7_Total_Energy_ev -3048.21218

PM7_Electronic_Energy_ev -21931.88089

PM7_Dipole_Debye 4.95661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.094

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 305.53

PM7_COSMO_Volue_cubic_ang 328.76

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.094

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 3.036793123209169

OPENEYE_Name ~{N}4-indan-5-ylquinazoline-4,6-diamine

SMILES c1cc(cc2c1CCC2)Nc3c4cc(ccc4ncn3)N

Canonical_SMILES Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)CCC2

InChI 1/C17H16N4/c18-13-5-7-16-15(9-13)17(20-10-19-16)21-14-6-4-11-2-1-3-12(11)8-14/h4-10H,1-3,18H2,(H,19,20,21)/f/h21H

InChI_3D 1S/C17H16N4/c18-13-5-7-16-15(9-13)17(20-10-19-16)21-14-6-4-11-2-1-3-12(11)8-14/h4-10H,1-3,18H2,(H,19,20,21)

AuxInfo 1/1/N:17,15,16,1,4,3,2,6,5,7,9,10,12,13,8,11,14,20,18,19,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s6d9;s2d8;s4d5;s3d6;s8;s9;s10;s15s16;d7s11;s7d14;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s20;s20;s21;/rC:5.2146,-1.9964,0;.8679,1.5135,0;4.3415,-1.4974,0;0,1.0056,0;.8679,-.4977,0;3.471,-2.9996,0;3.4735,1.0079,0;1.7371,0,0;5.2073,-3.0021,0;4.3344,-3.5043,0;1.7358,1.0056,0;;3.4697,-1.999,0;2.6038,-.4989,0;5.9545,-3.6771,0;4.5422,-4.4898,0;5.5437,-4.5965,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.648,-1.747,0;.8679,2.0135,0;4.3408,-.9974,0;-.4337,1.2543,0;.8677,-.9977,0;3.0375,-3.2487,0;3.9064,1.258,0;6.249,-3.2731,0;6.3872,-3.9278,0;4.5415,-4.9898,0;4.0449,-4.5413,0;6.019,-4.7517,0;5.439,-5.0854,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;

Duplicates CHEMBL5186969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.sdf

Formula	C₁₇H₁₆N₄
MW	276.34
InChIKey	SVCZETDQXQIZFL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	4.0985
PSA	63.83
MR	86.1111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.54414
PM7_Total_Energy_ev	-3048.21218
PM7_Electronic_Energy_ev	-21931.88089
PM7_Dipole_Debye	4.95661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.094
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	305.53
PM7_COSMO_Volue_cubic_ang	328.76
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.094
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	3.036793123209169
OPENEYE_Name	~{N}4-indan-5-ylquinazoline-4,6-diamine
SMILES	c1cc(cc2c1CCC2)Nc3c4cc(ccc4ncn3)N
Canonical_SMILES	Nc1ccc2c(c1)c(ncn2)Nc1ccc2c(c1)CCC2
InChI	1/C17H16N4/c18-13-5-7-16-15(9-13)17(20-10-19-16)21-14-6-4-11-2-1-3-12(11)8-14/h4-10H,1-3,18H2,(H,19,20,21)/f/h21H
InChI_3D	1S/C17H16N4/c18-13-5-7-16-15(9-13)17(20-10-19-16)21-14-6-4-11-2-1-3-12(11)8-14/h4-10H,1-3,18H2,(H,19,20,21)
AuxInfo	1/1/N:17,15,16,1,4,3,2,6,5,7,9,10,12,13,8,11,14,20,18,19,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s6d9;s2d8;s4d5;s3d6;s8;s9;s10;s15s16;d7s11;s7d14;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s20;s20;s21;/rC:5.2146,-1.9964,0;.8679,1.5135,0;4.3415,-1.4974,0;0,1.0056,0;.8679,-.4977,0;3.471,-2.9996,0;3.4735,1.0079,0;1.7371,0,0;5.2073,-3.0021,0;4.3344,-3.5043,0;1.7358,1.0056,0;;3.4697,-1.999,0;2.6038,-.4989,0;5.9545,-3.6771,0;4.5422,-4.4898,0;5.5437,-4.5965,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;2.6037,-1.4989,0;5.648,-1.747,0;.8679,2.0135,0;4.3408,-.9974,0;-.4337,1.2543,0;.8677,-.9977,0;3.0375,-3.2487,0;3.9064,1.258,0;6.249,-3.2731,0;6.3872,-3.9278,0;4.5415,-4.9898,0;4.0449,-4.5413,0;6.019,-4.7517,0;5.439,-5.0854,0;-.8646,-1.0013,0;-1.2987,-.2519,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5186969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186969.sdf