CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101946 (2097)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey PDGLHDNSYURVOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.8139

PSA 78.73

MR 114.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.22133

PM7_Total_Energy_ev -4238.29684

PM7_Electronic_Energy_ev -37612.27637

PM7_Dipole_Debye 3.71135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 370.96

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.5894678360655736

OPENEYE_Name 13-[2-(3-aminophenyl)ethyl]-2-ethyl-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 c1cc(cc(c1)N)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cccc(c1)N

InChI 1/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3

InChI_3D 1S/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3

AuxInfo 1/0/N:18,19,22,1,2,3,5,4,20,21,8,7,6,9,11,12,14,10,13,15,16,17,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;;d6;s3d7;s6d9;s4;d5s7;s10;d13;s10;;;s11;s12s20;s18;d8s16;s9d15;s13s17s19;s15s16s22;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6784,2.252,0;;8.7279,1.9409,0;.7377,.6898,0;10.4249,1.5788,0;4.9146,.7195,0;9.2629,.2903,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.2209,.5945,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;10.9635,-.0752,0;3.7665,2.0957,0;9.782,2.7411,0;-.4785,.1449,0;8.3566,2.2758,0;.6239,1.1767,0;10.9,1.7343,0;5.0185,1.2086,0;9.1571,-.1984,0;-.1333,-1.3258,0;5.8217,-1.276,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.4392,.079,0;10.8592,-.5642,0;

Duplicates CHEMBL101946

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	PDGLHDNSYURVOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.8139
PSA	78.73
MR	114.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.22133
PM7_Total_Energy_ev	-4238.29684
PM7_Electronic_Energy_ev	-37612.27637
PM7_Dipole_Debye	3.71135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	370.96
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.5894678360655736
OPENEYE_Name	13-[2-(3-aminophenyl)ethyl]-2-ethyl-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	c1cc(cc(c1)N)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cccc(c1)N
InChI	1/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3
InChI_3D	1S/C22H23N5O/c1-3-27-20-18(22(28)26(2)19-8-5-11-24-21(19)27)13-16(14-25-20)10-9-15-6-4-7-17(23)12-15/h4-8,11-14H,3,9-10,23H2,1-2H3
AuxInfo	1/0/N:18,19,22,1,2,3,5,4,20,21,8,7,6,9,11,12,14,10,13,15,16,17,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;;d6;s3d7;s6d9;s4;d5s7;s10;d13;s10;;;s11;s12s20;s18;d8s16;s9d15;s13s17s19;s15s16s22;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6784,2.252,0;;8.7279,1.9409,0;.7377,.6898,0;10.4249,1.5788,0;4.9146,.7195,0;9.2629,.2903,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;10.2209,.5945,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;10.9635,-.0752,0;3.7665,2.0957,0;9.782,2.7411,0;-.4785,.1449,0;8.3566,2.2758,0;.6239,1.1767,0;10.9,1.7343,0;5.0185,1.2086,0;9.1571,-.1984,0;-.1333,-1.3258,0;5.8217,-1.276,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;11.4392,.079,0;10.8592,-.5642,0;
Duplicates	CHEMBL101946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101946.sdf