CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11952_t0 (9675)

Formula C₂₂H₁₇ClN₆O

MW 416.87

InChIKey SJVQHLPISAIATJ-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.5565

PSA 88.49

MR 118.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.42196

PM7_Total_Energy_ev -4609.72474

PM7_Electronic_Energy_ev -39360.71703

PM7_Dipole_Debye 5.22131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 393.27

PM7_COSMO_Volue_cubic_ang 462.37

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.989583836098542

OPENEYE_Name 8-chloro-2-phenyl-3-[(1~{S})-1-(9~{H}-purin-6-ylamino)ethyl]isoquinolin-1-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)cc2C(C)Nc4c5c(ncn4)[nH]cn5

Canonical_SMILES Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1

InChI 1/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/f/h25,28H

InChI_3D 1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,18,10,9,22,11,14,15,20,12,13,16,17,19,30,25,26,23,24,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d11;;d6s7;d8s12;d13;s13;s11;s12;d18;;s20s21;d9s16;s9d17;d10s13;s10s16;s14s19s20;s17s22;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s21;s22;s26;s28;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;0,1.0089,0;6.8563,-4.1598,0;3.7529,-5.3504,0;1.7371,0,0;1.7414,1.0089,0;4.8501,-4.1455,0;5.005,1.8683,0;.8707,1.5185,0;5.3487,-5.0205,0;5.3527,-3.2744,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8543,-1.3956,0;4.9911,-.8908,0;6.3487,-5.0221,0;6.3583,-3.2859,0;3.8639,-4.3495,0;4.6707,-5.7652,0;3.4848,1.0014,0;4.4863,-1.754,0;2.6154,2.5125,0;.8707,2.5185,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;-.4326,-.2506,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;-.4338,1.2576,0;7.3563,-4.1633,0;3.3185,-5.5979,0;2.6011,-1.0053,0;5.6019,-1.8272,0;6.2859,-1.6481,0;6.1067,-.964,0;5.2435,-.4592,0;4.7719,-6.2548,0;3.9863,-1.7512,0;

Duplicates DB11952_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.sdf

Formula	C₂₂H₁₇ClN₆O
MW	416.87
InChIKey	SJVQHLPISAIATJ-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.5565
PSA	88.49
MR	118.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.42196
PM7_Total_Energy_ev	-4609.72474
PM7_Electronic_Energy_ev	-39360.71703
PM7_Dipole_Debye	5.22131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	393.27
PM7_COSMO_Volue_cubic_ang	462.37
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.989583836098542
OPENEYE_Name	8-chloro-2-phenyl-3-[(1~{S})-1-(9~{H}-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)cc2C(C)Nc4c5c(ncn4)[nH]cn5
Canonical_SMILES	Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1
InChI	1/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/f/h25,28H
InChI_3D	1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,18,10,9,22,11,14,15,20,12,13,16,17,19,30,25,26,23,24,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d11;;d6s7;d8s12;d13;s13;s11;s12;d18;;s20s21;d9s16;s9d17;d10s13;s10s16;s14s19s20;s17s22;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s21;s22;s26;s28;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;0,1.0089,0;6.8563,-4.1598,0;3.7529,-5.3504,0;1.7371,0,0;1.7414,1.0089,0;4.8501,-4.1455,0;5.005,1.8683,0;.8707,1.5185,0;5.3487,-5.0205,0;5.3527,-3.2744,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8543,-1.3956,0;4.9911,-.8908,0;6.3487,-5.0221,0;6.3583,-3.2859,0;3.8639,-4.3495,0;4.6707,-5.7652,0;3.4848,1.0014,0;4.4863,-1.754,0;2.6154,2.5125,0;.8707,2.5185,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;-.4326,-.2506,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;-.4338,1.2576,0;7.3563,-4.1633,0;3.3185,-5.5979,0;2.6011,-1.0053,0;5.6019,-1.8272,0;6.2859,-1.6481,0;6.1067,-.964,0;5.2435,-.4592,0;4.7719,-6.2548,0;3.9863,-1.7512,0;
Duplicates	DB11952_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11952_t0.sdf