CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100951 (1001)

Formula C₂₃H₂₀ClN₅O₂

MW 433.9

InChIKey XAOCHCDXSANPFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.579

PSA 77.73

MR 123.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.79518

PM7_Total_Energy_ev -4881.67323

PM7_Electronic_Energy_ev -41175.9537

PM7_Dipole_Debye 5.30361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 423.6

PM7_COSMO_Volue_cubic_ang 483.79

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.957617706830995

OPENEYE_Name 5-chloro-2-ethyl-13-(1~{H}-indol-4-yloxymethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc2c(cc[nH]2)c(c1)OCc3cc4c(nc3)N(c5c(ccc(n5)Cl)N(C4=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc2c1cc[nH]2

InChI 1/C23H20ClN5O2/c1-3-29-21-16(23(30)28(2)18-7-8-20(24)27-22(18)29)11-14(12-26-21)13-31-19-6-4-5-17-15(19)9-10-25-17/h4-12,25H,3,13H2,1-2H3

InChI_3D 1S/C23H20ClN5O2/c1-3-29-21-16(23(30)28(2)18-7-8-20(24)27-22(18)29)11-14(12-26-21)13-31-19-6-4-5-17-15(19)9-10-25-17/h4-12,25H,3,13H2,1-2H3

AuxInfo 1/0/N:20,21,23,1,2,4,3,5,6,9,7,8,22,12,10,11,13,14,15,18,16,17,19,31,26,24,25,27,28,29,30/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6;d7;s7d8;s2d10;s3;d4s10;s11;d14;s5;s11;;;s12;s20;s8d16;s17d18;s9s13;s14s19s21;s16s17s23;d19;s15s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:8.8384,-1.6668,0;9.7975,-1.3643,0;.7377,.6898,0;8.0928,-.9917,0;;9.6691,1.2149,0;4.9146,.7195,0;5.451,-.9405,0;10.6705,1.1069,0;9.257,.296,0;3.962,.4062,0;5.6612,.0428,0;10.0035,-.3799,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;10.877,.1213,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;8.7316,-2.1553,0;10.1682,-1.6999,0;.6239,1.1767,0;7.6166,-1.1443,0;-.4785,.1449,0;9.4203,1.6486,0;5.0185,1.2086,0;5.8217,-1.276,0;11.0061,1.4775,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.3332,-.0833,0;

Duplicates CHEMBL100951

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.sdf

Formula	C₂₃H₂₀ClN₅O₂
MW	433.9
InChIKey	XAOCHCDXSANPFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.579
PSA	77.73
MR	123.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.79518
PM7_Total_Energy_ev	-4881.67323
PM7_Electronic_Energy_ev	-41175.9537
PM7_Dipole_Debye	5.30361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	423.6
PM7_COSMO_Volue_cubic_ang	483.79
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.957617706830995
OPENEYE_Name	5-chloro-2-ethyl-13-(1~{H}-indol-4-yloxymethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc2c(cc[nH]2)c(c1)OCc3cc4c(nc3)N(c5c(ccc(n5)Cl)N(C4=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)COc1cccc2c1cc[nH]2
InChI	1/C23H20ClN5O2/c1-3-29-21-16(23(30)28(2)18-7-8-20(24)27-22(18)29)11-14(12-26-21)13-31-19-6-4-5-17-15(19)9-10-25-17/h4-12,25H,3,13H2,1-2H3
InChI_3D	1S/C23H20ClN5O2/c1-3-29-21-16(23(30)28(2)18-7-8-20(24)27-22(18)29)11-14(12-26-21)13-31-19-6-4-5-17-15(19)9-10-25-17/h4-12,25H,3,13H2,1-2H3
AuxInfo	1/0/N:20,21,23,1,2,4,3,5,6,9,7,8,22,12,10,11,13,14,15,18,16,17,19,31,26,24,25,27,28,29,30/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;s6;d7;s7d8;s2d10;s3;d4s10;s11;d14;s5;s11;;;s12;s20;s8d16;s17d18;s9s13;s14s19s21;s16s17s23;d19;s15s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:8.8384,-1.6668,0;9.7975,-1.3643,0;.7377,.6898,0;8.0928,-.9917,0;;9.6691,1.2149,0;4.9146,.7195,0;5.451,-.9405,0;10.6705,1.1069,0;9.257,.296,0;3.962,.4062,0;5.6612,.0428,0;10.0035,-.3799,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;1.2003,-1.2778,0;10.877,.1213,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;8.7316,-2.1553,0;10.1682,-1.6999,0;.6239,1.1767,0;7.6166,-1.1443,0;-.4785,.1449,0;9.4203,1.6486,0;5.0185,1.2086,0;5.8217,-1.276,0;11.0061,1.4775,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.3332,-.0833,0;
Duplicates	CHEMBL100951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100951.sdf