CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187360 (2529263)

Formula C₂₁H₂₀ClN₅O₂

MW 409.87

InChIKey OKPHKEBKWFZNHM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 2.73

logP 4.38458

PSA 91.97

MR 117.573

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.89315

PM7_Total_Energy_ev -4636.56559

PM7_Electronic_Energy_ev -38763.46469

PM7_Dipole_Debye 3.48643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 405.39

PM7_COSMO_Volue_cubic_ang 468.42

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 6.902

PM7_Global_Hardness_ev 3.451

PM7_Global_Softness_ev 0.28977108084613157

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.86275

PM7_Electrophilicity_ev 3.500032599246595

OPENEYE_Name 2-chloro-4-[[(2~{S},4~{S})-2,4,7-trimethyl-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)OC(CC(N4)C)C

Canonical_SMILES N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1N[C@@H](C)C[C@@H](Oc1c(=O)n2C)C

InChI 1/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/f/h26H

InChI_3D 1S/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/t11-,12-/m0/s1

AuxInfo 1/1/N:19,20,21,3,2,4,6,16,5,1,17,18,10,8,7,11,9,13,14,12,15,29,22,23,24,26,25,27,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;;s16;s16;s17;s18;;t1;s6d12;s13s17;s9s15s21;s10s11;d15;s14s18;s12;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s26;/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;-5.1606,2.0191,0;-7.7208,-1.4291,0;-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;-4.2117,.5969,0;-6.5454,-.1876,0;-5.6384,1.8718,0;-4.6828,2.1665,0;-5.3079,2.4969,0;-7.9708,-.9961,0;-7.4708,-1.8621,0;-8.1538,-1.6791,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;

Duplicates CHEMBL5187360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.sdf

Formula	C₂₁H₂₀ClN₅O₂
MW	409.87
InChIKey	OKPHKEBKWFZNHM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	2.73
logP	4.38458
PSA	91.97
MR	117.573
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.89315
PM7_Total_Energy_ev	-4636.56559
PM7_Electronic_Energy_ev	-38763.46469
PM7_Dipole_Debye	3.48643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	405.39
PM7_COSMO_Volue_cubic_ang	468.42
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	6.902
PM7_Global_Hardness_ev	3.451
PM7_Global_Softness_ev	0.28977108084613157
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.86275
PM7_Electrophilicity_ev	3.500032599246595
OPENEYE_Name	2-chloro-4-[[(2~{S},4~{S})-2,4,7-trimethyl-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)OC(CC(N4)C)C
Canonical_SMILES	N#Cc1c(ccnc1Cl)Nc1ccc2c(c1)c1N[C@@H](C)C[C@@H](Oc1c(=O)n2C)C
InChI	1/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/f/h26H
InChI_3D	1S/C21H20ClN5O2/c1-11-8-12(2)29-19-18(25-11)14-9-13(4-5-17(14)27(3)21(19)28)26-16-6-7-24-20(22)15(16)10-23/h4-7,9,11-12,25H,8H2,1-3H3,(H,24,26)/t11-,12-/m0/s1
AuxInfo	1/1/N:19,20,21,3,2,4,6,16,5,1,17,18,10,8,7,11,9,13,14,12,15,29,22,23,24,26,25,27,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;;s16;s16;s17;s18;;t1;s6d12;s13s17;s9s15s21;s10s11;d15;s14s18;s12;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s26;/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;-5.1606,2.0191,0;-7.7208,-1.4291,0;-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;-4.2117,.5969,0;-6.5454,-.1876,0;-5.6384,1.8718,0;-4.6828,2.1665,0;-5.3079,2.4969,0;-7.9708,-.9961,0;-7.4708,-1.8621,0;-8.1538,-1.6791,0;-4.6136,-4.375,0;-3.6136,-4.375,0;-4.1136,-4.875,0;-3.4868,-.2388,0;.433,-1.25,0;
Duplicates	CHEMBL5187360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187360.sdf