CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186470_p0 (2528321)

Formula C₁₅H₁₇N₃O

MW 255.32

InChIKey TZXNDDPYDWYKHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.9646

PSA 46.92

MR 78.7547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.7009

PM7_Total_Energy_ev -2925.84483

PM7_Electronic_Energy_ev -21144.6991

PM7_Dipole_Debye 3.06626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 274.13

PM7_COSMO_Volue_cubic_ang 307.18

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.7642697759887995

OPENEYE_Name (3~{R})-3-[(2~{S})-pyrrolidin-2-yl]-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-9-one

SMILES c1ccc2c(c1)c(=O)n3c(n2)C(CC3)C4CCCN4

Canonical_SMILES O=c1c2ccccc2nc2n1CC[C@@H]2[C@@H]1CCCN1

InChI 1/C15H17N3O/c19-15-11-4-1-2-5-13(11)17-14-10(7-9-18(14)15)12-6-3-8-16-12/h1-2,4-5,10,12,16H,3,6-9H2

InChI_3D 1S/C15H17N3O/c19-15-11-4-1-2-5-13(11)17-14-10(7-9-18(14)15)12-6-3-8-16-12/h1-2,4-5,10,12,16H,3,6-9H2/t10-,12+/m1/s1

AuxInfo 1/0/N:1,2,9,3,4,10,11,12,13,14,5,15,6,8,7,17,16,18,19/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;;s9;s11;s8s11;s10s14;s6d8;s12s15;s7s8s13;d7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4722,-1.0081,0;6.8987,-3.508,0;6.898,-2.5065,0;5.0234,-.5047,0;5.9471,-3.8152,0;4.4313,.3108,0;4.4307,-1.3199,0;5.9459,-2.1954,0;2.6037,-1.5046,0;5.3557,-3.0083,0;3.4726,-.0003,0;2.5999,1.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.396,-3.4558,0;7.0022,-3.9972,0;7.0024,-2.0175,0;7.3952,-2.5588,0;5.3951,-.1703,0;5.3949,-.8394,0;6.1505,-4.272,0;5.5146,-4.0661,0;4.2281,.7676,0;4.8644,.5607,0;4.2272,-1.7766,0;6.1498,-1.7389,0;4.8557,-3.0095,0;

Duplicates CHEMBL5186470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.sdf

Formula	C₁₅H₁₇N₃O
MW	255.32
InChIKey	TZXNDDPYDWYKHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.9646
PSA	46.92
MR	78.7547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.7009
PM7_Total_Energy_ev	-2925.84483
PM7_Electronic_Energy_ev	-21144.6991
PM7_Dipole_Debye	3.06626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	274.13
PM7_COSMO_Volue_cubic_ang	307.18
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.7642697759887995
OPENEYE_Name	(3~{R})-3-[(2~{S})-pyrrolidin-2-yl]-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-9-one
SMILES	c1ccc2c(c1)c(=O)n3c(n2)C(CC3)C4CCCN4
Canonical_SMILES	O=c1c2ccccc2nc2n1CC[C@@H]2[C@@H]1CCCN1
InChI	1/C15H17N3O/c19-15-11-4-1-2-5-13(11)17-14-10(7-9-18(14)15)12-6-3-8-16-12/h1-2,4-5,10,12,16H,3,6-9H2
InChI_3D	1S/C15H17N3O/c19-15-11-4-1-2-5-13(11)17-14-10(7-9-18(14)15)12-6-3-8-16-12/h1-2,4-5,10,12,16H,3,6-9H2/t10-,12+/m1/s1
AuxInfo	1/0/N:1,2,9,3,4,10,11,12,13,14,5,15,6,8,7,17,16,18,19/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;;s9;s11;s8s11;s10s14;s6d8;s12s15;s7s8s13;d7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4722,-1.0081,0;6.8987,-3.508,0;6.898,-2.5065,0;5.0234,-.5047,0;5.9471,-3.8152,0;4.4313,.3108,0;4.4307,-1.3199,0;5.9459,-2.1954,0;2.6037,-1.5046,0;5.3557,-3.0083,0;3.4726,-.0003,0;2.5999,1.5067,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;7.396,-3.4558,0;7.0022,-3.9972,0;7.0024,-2.0175,0;7.3952,-2.5588,0;5.3951,-.1703,0;5.3949,-.8394,0;6.1505,-4.272,0;5.5146,-4.0661,0;4.2281,.7676,0;4.8644,.5607,0;4.2272,-1.7766,0;6.1498,-1.7389,0;4.8557,-3.0095,0;
Duplicates	CHEMBL5186470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186470_p0.sdf