CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193309 (2535798)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey VIVGVRNQWDGLLE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.799

PSA 84.14

MR 77.4096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.92724

PM7_Total_Energy_ev -3146.95102

PM7_Electronic_Energy_ev -21635.47808

PM7_Dipole_Debye 6.57066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 291.1

PM7_COSMO_Volue_cubic_ang 312.47

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.1155512290094913

OPENEYE_Name 4-[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidine-2-carbohydrazide

SMILES c1ccc2c(c1)CCN(C2)c3ccnc(n3)C(=O)NN

Canonical_SMILES NNC(=O)c1nccc(n1)N1CCc2c(C1)cccc2

InChI 1/C14H15N5O/c15-18-14(20)13-16-7-5-12(17-13)19-8-6-10-3-1-2-4-11(10)9-19/h1-5,7H,6,8-9,15H2,(H,18,20)/f/h18H

InChI_3D 1S/C14H15N5O/c15-18-14(20)13-16-7-5-12(17-13)19-8-6-10-3-1-2-4-11(10)9-19/h1-5,7H,6,8-9,15H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,12,6,14,13,7,8,9,10,11,18,15,16,19,17,20/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;s10;s7;s8;s12;s6d10;d9s10;s9s13s14;;s11s18;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s18;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2154,.9898,0;6.0885,1.4877,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;5.2292,2.9947,0;5.2316,3.9947,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.0997,2.4926,0;4.356,2.4968,0;3.4848,1.0014,0;6.1013,5.4925,0;6.0988,4.4925,0;4.3668,4.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.2121,.4898,0;6.5195,1.2341,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.5349,5.7415,0;5.6689,5.7436,0;6.5312,4.2415,0;

Duplicates CHEMBL5193309

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	VIVGVRNQWDGLLE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.799
PSA	84.14
MR	77.4096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.92724
PM7_Total_Energy_ev	-3146.95102
PM7_Electronic_Energy_ev	-21635.47808
PM7_Dipole_Debye	6.57066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	291.1
PM7_COSMO_Volue_cubic_ang	312.47
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.1155512290094913
OPENEYE_Name	4-[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidine-2-carbohydrazide
SMILES	c1ccc2c(c1)CCN(C2)c3ccnc(n3)C(=O)NN
Canonical_SMILES	NNC(=O)c1nccc(n1)N1CCc2c(C1)cccc2
InChI	1/C14H15N5O/c15-18-14(20)13-16-7-5-12(17-13)19-8-6-10-3-1-2-4-11(10)9-19/h1-5,7H,6,8-9,15H2,(H,18,20)/f/h18H
InChI_3D	1S/C14H15N5O/c15-18-14(20)13-16-7-5-12(17-13)19-8-6-10-3-1-2-4-11(10)9-19/h1-5,7H,6,8-9,15H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,12,6,14,13,7,8,9,10,11,18,15,16,19,17,20/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;s10;s7;s8;s12;s6d10;d9s10;s9s13s14;;s11s18;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s18;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2154,.9898,0;6.0885,1.4877,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;5.2292,2.9947,0;5.2316,3.9947,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.0997,2.4926,0;4.356,2.4968,0;3.4848,1.0014,0;6.1013,5.4925,0;6.0988,4.4925,0;4.3668,4.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.2121,.4898,0;6.5195,1.2341,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;6.5349,5.7415,0;5.6689,5.7436,0;6.5312,4.2415,0;
Duplicates	CHEMBL5193309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193309.sdf