CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07585_t1 (7052)

Formula C₁₂H₁₁ClN₆

MW 274.71

InChIKey YFFJXGRXFASBDL-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.9621

PSA 73.49

MR 75.5254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.43978

PM7_Total_Energy_ev -3005.00222

PM7_Electronic_Energy_ev -20426.98022

PM7_Dipole_Debye 2.6467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 263.53

PM7_COSMO_Volue_cubic_ang 292.92

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.858944274666334

OPENEYE_Name 5-chloro-4-[(5~{S})-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1c(c2c([nH]1)ncnc2N3Cc4c(nc[nH]4)CC3)Cl

Canonical_SMILES Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)[nH]cn2

InChI 1/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)/f/h14,16H

InChI_3D 1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)

AuxInfo 1/1/N:11,12,1,10,3,2,5,7,6,4,8,9,19,16,17,15,13,14,18/F:m/rA:30nCCCCCCCCCCCCNNNNNNClHHHHHHHHHHH/rB:;;;d1s4;;d6;d4;s4;s6;s7;s11;d2s8;s2d9;s3s6;s1s8;d3s7;s9s10s12;s5;s1;s2;s3;s10;s10;s11;s11;s12;s12;s15;s16;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.6135,4.2919,0;-.9578,-.311,0;;-.9546,2.6984,0;-1.826,3.2032,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9599,1.6984,0;-2.7006,2.7067,0;-2.6961,1.701,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-.2051,3.3712,0;0,-1.6294,0;-1.6151,4.1879,0;-1.8258,1.1969,0;.309,.951,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.3629,4.7246,0;-.4672,1.7837,0;-.7893,1.2285,0;-3.1929,2.6196,0;-2.87,3.1771,0;-2.8669,1.2311,0;-3.1888,1.7866,0;.2838,3.2666,0;.1545,-2.1049,0;

Duplicates DB07585_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.sdf

Formula	C₁₂H₁₁ClN₆
MW	274.71
InChIKey	YFFJXGRXFASBDL-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.9621
PSA	73.49
MR	75.5254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.43978
PM7_Total_Energy_ev	-3005.00222
PM7_Electronic_Energy_ev	-20426.98022
PM7_Dipole_Debye	2.6467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	263.53
PM7_COSMO_Volue_cubic_ang	292.92
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.858944274666334
OPENEYE_Name	5-chloro-4-[(5~{S})-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1c(c2c([nH]1)ncnc2N3Cc4c(nc[nH]4)CC3)Cl
Canonical_SMILES	Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)[nH]cn2
InChI	1/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)/f/h14,16H
InChI_3D	1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
AuxInfo	1/1/N:11,12,1,10,3,2,5,7,6,4,8,9,19,16,17,15,13,14,18/F:m/rA:30nCCCCCCCCCCCCNNNNNNClHHHHHHHHHHH/rB:;;;d1s4;;d6;d4;s4;s6;s7;s11;d2s8;s2d9;s3s6;s1s8;d3s7;s9s10s12;s5;s1;s2;s3;s10;s10;s11;s11;s12;s12;s15;s16;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.6135,4.2919,0;-.9578,-.311,0;;-.9546,2.6984,0;-1.826,3.2032,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9599,1.6984,0;-2.7006,2.7067,0;-2.6961,1.701,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-.2051,3.3712,0;0,-1.6294,0;-1.6151,4.1879,0;-1.8258,1.1969,0;.309,.951,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.3629,4.7246,0;-.4672,1.7837,0;-.7893,1.2285,0;-3.1929,2.6196,0;-2.87,3.1771,0;-2.8669,1.2311,0;-3.1888,1.7866,0;.2838,3.2666,0;.1545,-2.1049,0;
Duplicates	DB07585_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07585_t1.sdf