CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198681 (2541604)

Formula C₁₉H₁₆ClN₅O₂

MW 381.82

InChIKey ZQSPFQGFGSVTTC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.60758

PSA 91.97

MR 107.959

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.40062

PM7_Total_Energy_ev -4336.41247

PM7_Electronic_Energy_ev -33940.66048

PM7_Dipole_Debye 3.19784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 372.17

PM7_COSMO_Volue_cubic_ang 423.26

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 3.524287015615963

OPENEYE_Name 2-chloro-4-[(7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile

SMILES C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)n3C)OCCCN4

Canonical_SMILES N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1NCCCOc1c(=O)n2C

InChI 1/C19H16ClN5O2/c1-25-15-4-3-11(24-14-5-7-23-18(20)13(14)10-21)9-12(15)16-17(19(25)26)27-8-2-6-22-16/h3-5,7,9,22H,2,6,8H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H16ClN5O2/c1-25-15-4-3-11(24-14-5-7-23-18(20)13(14)10-21)9-12(15)16-17(19(25)26)27-8-2-6-22-16/h3-5,7,9,22H,2,6,8H2,1H3,(H,23,24)

AuxInfo 1/1/N:19,16,3,2,4,17,6,18,5,1,10,8,7,11,9,13,14,12,15,27,20,22,21,24,23,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;;s16;s16;;t1;s6d12;s13s17;s9s15s19;s10s11;d15;s14s18;s12;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s24;/rC:1.7328,-.0038,0;-2.3816,-3.375,0;-1.5155,-2.875,0;-.8675,.4975,0;-2.3816,-1.375,0;-.8675,1.5027,0;.8675,.4975,0;-3.2476,-1.875,0;-3.2476,-2.875,0;-1.5155,-1.875,0;;.8675,1.5027,0;-4.1136,-1.375,0;-4.9796,-1.875,0;-4.9796,-2.875,0;-5.642,.2722,0;-4.6448,.3469,0;-6.2053,-.5541,0;-4.1136,-4.375,0;2.5981,-.505,0;0,2.0104,0;-3.9646,-.3862,0;-4.1136,-3.375,0;0,-1,0;-5.8457,-3.375,0;-5.9105,-1.5097,0;1.735,2.0001,0;-2.3816,-3.875,0;-1.0825,-3.125,0;-1.3001,.2469,0;-2.3816,-.875,0;-1.3012,1.7514,0;-6.1074,.4548,0;-5.5674,.7666,0;-4.7921,.8247,0;-4.2117,.5969,0;-6.6383,-.8041,0;-6.5454,-.1876,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;

Duplicates CHEMBL5198681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.sdf

Formula	C₁₉H₁₆ClN₅O₂
MW	381.82
InChIKey	ZQSPFQGFGSVTTC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.60758
PSA	91.97
MR	107.959
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.40062
PM7_Total_Energy_ev	-4336.41247
PM7_Electronic_Energy_ev	-33940.66048
PM7_Dipole_Debye	3.19784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	372.17
PM7_COSMO_Volue_cubic_ang	423.26
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	3.524287015615963
OPENEYE_Name	2-chloro-4-[(7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
SMILES	C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c4c(c(=O)n3C)OCCCN4
Canonical_SMILES	N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1NCCCOc1c(=O)n2C
InChI	1/C19H16ClN5O2/c1-25-15-4-3-11(24-14-5-7-23-18(20)13(14)10-21)9-12(15)16-17(19(25)26)27-8-2-6-22-16/h3-5,7,9,22H,2,6,8H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H16ClN5O2/c1-25-15-4-3-11(24-14-5-7-23-18(20)13(14)10-21)9-12(15)16-17(19(25)26)27-8-2-6-22-16/h3-5,7,9,22H,2,6,8H2,1H3,(H,23,24)
AuxInfo	1/1/N:19,16,3,2,4,17,6,18,5,1,10,8,7,11,9,13,14,12,15,27,20,22,21,24,23,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;;s16;s16;;t1;s6d12;s13s17;s9s15s19;s10s11;d15;s14s18;s12;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s24;/rC:1.7328,-.0038,0;-2.3816,-3.375,0;-1.5155,-2.875,0;-.8675,.4975,0;-2.3816,-1.375,0;-.8675,1.5027,0;.8675,.4975,0;-3.2476,-1.875,0;-3.2476,-2.875,0;-1.5155,-1.875,0;;.8675,1.5027,0;-4.1136,-1.375,0;-4.9796,-1.875,0;-4.9796,-2.875,0;-5.642,.2722,0;-4.6448,.3469,0;-6.2053,-.5541,0;-4.1136,-4.375,0;2.5981,-.505,0;0,2.0104,0;-3.9646,-.3862,0;-4.1136,-3.375,0;0,-1,0;-5.8457,-3.375,0;-5.9105,-1.5097,0;1.735,2.0001,0;-2.3816,-3.875,0;-1.0825,-3.125,0;-1.3001,.2469,0;-2.3816,-.875,0;-1.3012,1.7514,0;-6.1074,.4548,0;-5.5674,.7666,0;-4.7921,.8247,0;-4.2117,.5969,0;-6.6383,-.8041,0;-6.5454,-.1876,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;
Duplicates	CHEMBL5198681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198681.sdf