CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192795 (2535229)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey QDDMMHIGRFVZQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.5929

PSA 56.41

MR 108.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.52957

PM7_Total_Energy_ev -4038.21332

PM7_Electronic_Energy_ev -35475.16935

PM7_Dipole_Debye 1.53487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 335.35

PM7_COSMO_Volue_cubic_ang 416.78

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -3.9795

PM7_Electronigativity_ev 3.9795

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 1.9128421608889963

OPENEYE_Name (1~{S},13~{Z},17~{S})-12,12-dimethyl-10,15,21-triazapentacyclo[13.7.0.0^{3,11}.0^{4,9}.0^{17,21}]docosa-3(11),4,6,8,13-pentaene-16,22-dione

SMILES c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=O)C5CCCN5C(=O)C4C3)(C)C

Canonical_SMILES O=C1[C@@H]2CCCN2C(=O)[C@H]2N1C=CC(C)(C)c1c(C2)c2ccccc2[nH]1

InChI 1/C21H23N3O2/c1-21(2)9-11-24-17(20(26)23-10-5-8-16(23)19(24)25)12-14-13-6-3-4-7-15(13)22-18(14)21/h3-4,6-7,9,11,16-17,22H,5,8,10,12H2,1-2H3

InChI_3D 1S/C21H23N3O2/c1-21(2)9-11-24-17(20(26)23-10-5-8-16(23)19(24)25)12-14-13-6-3-4-7-15(13)22-18(14)21/h3-4,6-7,9,11,16-17,22H,5,8,10,12H2,1-2H3/b11-9-/t16-,17-/m0/s1

AuxInfo 1/0/N:20,21,1,2,14,3,4,15,9,16,10,13,5,6,7,17,18,8,11,12,19,22,24,23,25,26/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;;s6;;s14;s14;s11s15;s12s13;s8s9;s19;s19;s7s8;s10s11s18;s12s16s17;d11;d12;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.3543,2.5932,0;4.9837,1.8161,0;5.8127,.4632,0;4.2584,-.7954,0;3.1075,.2968,0;6.549,-2.035,0;6.8078,-1.0691,0;5.5504,-2.0874,0;5.9692,-.5245,0;4.102,.1923,0;3.3598,2.6978,0;2.5508,3.2856,0;3.987,4.3315,0;1.6691,2.4752,0;4.8791,.8216,0;5.192,-1.1538,0;6.5899,1.0925,0;3.4813,-1.4247,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.5929,3.0327,0;5.4631,1.9581,0;3.1857,-.1971,0;2.6507,.0934,0;7.0428,-2.1133,0;6.5228,-2.5344,0;7.0348,-.6236,0;7.2746,-1.2483,0;5.6286,-2.5812,0;5.0674,-2.2168,0;6.3885,-.2522,0;3.96,.6717,0;2.2569,2.8811,0;2.8447,3.6901,0;2.1463,3.5795,0;3.5202,4.5107,0;4.4538,4.1524,0;4.1662,4.7983,0;1.5652,2.9643,0;

Duplicates CHEMBL5192795

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	QDDMMHIGRFVZQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.5929
PSA	56.41
MR	108.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.52957
PM7_Total_Energy_ev	-4038.21332
PM7_Electronic_Energy_ev	-35475.16935
PM7_Dipole_Debye	1.53487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	335.35
PM7_COSMO_Volue_cubic_ang	416.78
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-3.9795
PM7_Electronigativity_ev	3.9795
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	1.9128421608889963
OPENEYE_Name	(1~{S},13~{Z},17~{S})-12,12-dimethyl-10,15,21-triazapentacyclo[13.7.0.0^{3,11}.0^{4,9}.0^{17,21}]docosa-3(11),4,6,8,13-pentaene-16,22-dione
SMILES	c1ccc2c(c1)c3c([nH]2)C(C=CN4C(=O)C5CCCN5C(=O)C4C3)(C)C
Canonical_SMILES	O=C1[C@@H]2CCCN2C(=O)[C@H]2N1C=CC(C)(C)c1c(C2)c2ccccc2[nH]1
InChI	1/C21H23N3O2/c1-21(2)9-11-24-17(20(26)23-10-5-8-16(23)19(24)25)12-14-13-6-3-4-7-15(13)22-18(14)21/h3-4,6-7,9,11,16-17,22H,5,8,10,12H2,1-2H3
InChI_3D	1S/C21H23N3O2/c1-21(2)9-11-24-17(20(26)23-10-5-8-16(23)19(24)25)12-14-13-6-3-4-7-15(13)22-18(14)21/h3-4,6-7,9,11,16-17,22H,5,8,10,12H2,1-2H3/b11-9-/t16-,17-/m0/s1
AuxInfo	1/0/N:20,21,1,2,14,3,4,15,9,16,10,13,5,6,7,17,18,8,11,12,19,22,24,23,25,26/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;;s6;;s14;s14;s11s15;s12s13;s8s9;s19;s19;s7s8;s10s11s18;s12s16s17;d11;d12;s1;s2;s3;s4;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;4.3543,2.5932,0;4.9837,1.8161,0;5.8127,.4632,0;4.2584,-.7954,0;3.1075,.2968,0;6.549,-2.035,0;6.8078,-1.0691,0;5.5504,-2.0874,0;5.9692,-.5245,0;4.102,.1923,0;3.3598,2.6978,0;2.5508,3.2856,0;3.987,4.3315,0;1.6691,2.4752,0;4.8791,.8216,0;5.192,-1.1538,0;6.5899,1.0925,0;3.4813,-1.4247,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.5929,3.0327,0;5.4631,1.9581,0;3.1857,-.1971,0;2.6507,.0934,0;7.0428,-2.1133,0;6.5228,-2.5344,0;7.0348,-.6236,0;7.2746,-1.2483,0;5.6286,-2.5812,0;5.0674,-2.2168,0;6.3885,-.2522,0;3.96,.6717,0;2.2569,2.8811,0;2.8447,3.6901,0;2.1463,3.5795,0;3.5202,4.5107,0;4.4538,4.1524,0;4.1662,4.7983,0;1.5652,2.9643,0;
Duplicates	CHEMBL5192795
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192795.sdf