CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196592 (2539398)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey QMFMOAKXYXMROJ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.1553

PSA 107.16

MR 98.0643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.26964

PM7_Total_Energy_ev -3884.72811

PM7_Electronic_Energy_ev -30307.00074

PM7_Dipole_Debye 5.50451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 328.59

PM7_COSMO_Volue_cubic_ang 376.58

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.2473484879725087

OPENEYE_Name 2-amino-1-(5-hydroxy-2-methyl-phenyl)pyrrolo[3,2-b]quinoline-3-carboxamide

SMILES c1ccc2c(c1)cc3c(n2)c(c(n3c4cc(ccc4C)O)N)C(=O)N

Canonical_SMILES Oc1ccc(c(c1)n1c2cc3ccccc3nc2c(c1N)C(=O)N)C

InChI 1/C19H16N4O2/c1-10-6-7-12(24)9-14(10)23-15-8-11-4-2-3-5-13(11)22-17(15)16(18(23)20)19(21)25/h2-9,24H,20H2,1H3,(H2,21,25)/f/h21H2

InChI_3D 1S/C19H16N4O2/c1-10-6-7-12(24)9-14(10)23-15-8-11-4-2-3-5-13(11)22-17(15)16(18(23)20)19(21)25/h2-9,24H,20H2,1H3,(H2,21,25)

AuxInfo 1/1/N:19,1,2,3,5,4,6,7,8,11,9,16,12,15,14,10,13,17,18,22,23,20,21,25,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;;s4;d5s9;s10;d7s13;s8d11;s6d8;d10;s10;s11;s12d13;s14s15s17;s17;s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;.8679,.5078,0;4.6101,3.6716,0;.8679,-1.5035,0;5.5931,3.8817,0;2.6012,.5067,0;5.9557,2.185,0;1.7357,0,0;4.4307,-1.3199,0;4.3048,2.7193,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;4.9727,1.975,0;6.2709,3.1395,0;5.0234,-.5047,0;4.7394,-2.2711,0;2.5935,2.3536,0;2.6037,-1.5046,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;4.2745,4.0424,0;.8677,-2.0035,0;5.7456,4.3579,0;2.6005,1.0067,0;6.2895,1.8128,0;2.698,1.8646,0;2.489,2.8426,0;2.1045,2.2491,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;

Duplicates CHEMBL5196592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	QMFMOAKXYXMROJ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.1553
PSA	107.16
MR	98.0643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.26964
PM7_Total_Energy_ev	-3884.72811
PM7_Electronic_Energy_ev	-30307.00074
PM7_Dipole_Debye	5.50451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	328.59
PM7_COSMO_Volue_cubic_ang	376.58
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.2473484879725087
OPENEYE_Name	2-amino-1-(5-hydroxy-2-methyl-phenyl)pyrrolo[3,2-b]quinoline-3-carboxamide
SMILES	c1ccc2c(c1)cc3c(n2)c(c(n3c4cc(ccc4C)O)N)C(=O)N
Canonical_SMILES	Oc1ccc(c(c1)n1c2cc3ccccc3nc2c(c1N)C(=O)N)C
InChI	1/C19H16N4O2/c1-10-6-7-12(24)9-14(10)23-15-8-11-4-2-3-5-13(11)22-17(15)16(18(23)20)19(21)25/h2-9,24H,20H2,1H3,(H2,21,25)/f/h21H2
InChI_3D	1S/C19H16N4O2/c1-10-6-7-12(24)9-14(10)23-15-8-11-4-2-3-5-13(11)22-17(15)16(18(23)20)19(21)25/h2-9,24H,20H2,1H3,(H2,21,25)
AuxInfo	1/1/N:19,1,2,3,5,4,6,7,8,11,9,16,12,15,14,10,13,17,18,22,23,20,21,25,24/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;;s4;d5s9;s10;d7s13;s8d11;s6d8;d10;s10;s11;s12d13;s14s15s17;s17;s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;.8679,.5078,0;4.6101,3.6716,0;.8679,-1.5035,0;5.5931,3.8817,0;2.6012,.5067,0;5.9557,2.185,0;1.7357,0,0;4.4307,-1.3199,0;4.3048,2.7193,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;4.9727,1.975,0;6.2709,3.1395,0;5.0234,-.5047,0;4.7394,-2.2711,0;2.5935,2.3536,0;2.6037,-1.5046,0;4.4313,.3108,0;6.0234,-.505,0;5.7175,-2.4793,0;4.07,-3.014,0;7.2488,3.3485,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;4.2745,4.0424,0;.8677,-2.0035,0;5.7456,4.3579,0;2.6005,1.0067,0;6.2895,1.8128,0;2.698,1.8646,0;2.489,2.8426,0;2.1045,2.2491,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0522,-2.1079,0;5.8718,-2.9549,0;7.4028,3.8242,0;
Duplicates	CHEMBL5196592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196592.sdf