CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108589_s0_p0 (9206)

Formula C₁₆H₂₀ClN₃O

MW 305.81

InChIKey RFUADSKCKCQAFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.8535

PSA 35.58

MR 95.3117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.48656

PM7_Total_Energy_ev -3355.08395

PM7_Electronic_Energy_ev -26173.68083

PM7_Dipole_Debye 1.65019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 307.15

PM7_COSMO_Volue_cubic_ang 364.53

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.2686036308623296

OPENEYE_Name (11~{R},12~{S})-7-chloro-11-(cyclopropylmethyl)-12-methyl-1,4,11-triazatricyclo[7.4.1.0^{5,14}]tetradeca-5(14),6,8-trien-2-one

SMILES c1c2c3c(cc1Cl)NCC(=O)N3CC(N(C2)CC4CC4)C

Canonical_SMILES Clc1cc2CN(CC3CC3)[C@H](CN3c2c(c1)NCC3=O)C

InChI 1/C16H20ClN3O/c1-10-7-20-15(21)6-18-14-5-13(17)4-12(16(14)20)9-19(10)8-11-2-3-11/h4-5,10-11,18H,2-3,6-9H2,1H3

InChI_3D 1S/C16H20ClN3O/c1-10-7-20-15(21)6-18-14-5-13(17)4-12(16(14)20)9-19(10)8-11-2-3-11/h4-5,10-11,18H,2-3,6-9H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:15,10,11,1,2,9,12,16,8,14,13,3,6,4,7,5,21,17,19,18,20/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s7;;s10;;s10s11;s12;s14;s13;s4s9;s5s7s12;s8s14s16;d7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;/rC:-4.7329,2.4993,0;-5.8794,3.7975,0;-3.9834,3.1613,0;-5.1299,4.4595,0;-4.1819,4.1414,0;-5.6809,2.8174,0;-3.6308,5.7834,0;-3.0933,2.7054,0;-4.5789,6.1016,0;;1,0,0;-2.4475,4.63,0;.5,.8682,0;-1.9689,3.752,0;-.6572,4.9104,0;-.841,1.9926,0;-5.3284,5.4396,0;-3.4323,4.8033,0;-2.182,3.117,0;-2.8813,6.4454,0;-6.4305,2.1555,0;-4.6337,2.0093,0;-6.3535,3.9566,0;-2.7913,2.3069,0;-3.4146,2.3222,0;-4.9699,6.4132,0;-4.3399,6.5408,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4726,5.1294,0;-1.9662,4.7656,0;.8831,1.1895,0;-1.5628,3.4603,0;-.9882,5.2852,0;-.2824,5.2414,0;-.3262,4.5356,0;-1.1622,1.6095,0;-.5197,2.3757,0;-5.8024,5.5987,0;

Duplicates CHEMBL108589_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.sdf

Formula	C₁₆H₂₀ClN₃O
MW	305.81
InChIKey	RFUADSKCKCQAFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.8535
PSA	35.58
MR	95.3117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.48656
PM7_Total_Energy_ev	-3355.08395
PM7_Electronic_Energy_ev	-26173.68083
PM7_Dipole_Debye	1.65019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	307.15
PM7_COSMO_Volue_cubic_ang	364.53
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.2686036308623296
OPENEYE_Name	(11~{R},12~{S})-7-chloro-11-(cyclopropylmethyl)-12-methyl-1,4,11-triazatricyclo[7.4.1.0^{5,14}]tetradeca-5(14),6,8-trien-2-one
SMILES	c1c2c3c(cc1Cl)NCC(=O)N3CC(N(C2)CC4CC4)C
Canonical_SMILES	Clc1cc2CN(CC3CC3)[C@H](CN3c2c(c1)NCC3=O)C
InChI	1/C16H20ClN3O/c1-10-7-20-15(21)6-18-14-5-13(17)4-12(16(14)20)9-19(10)8-11-2-3-11/h4-5,10-11,18H,2-3,6-9H2,1H3
InChI_3D	1S/C16H20ClN3O/c1-10-7-20-15(21)6-18-14-5-13(17)4-12(16(14)20)9-19(10)8-11-2-3-11/h4-5,10-11,18H,2-3,6-9H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:15,10,11,1,2,9,12,16,8,14,13,3,6,4,7,5,21,17,19,18,20/E:(2,3)/rA:41cCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s3;s7;;s10;;s10s11;s12;s14;s13;s4s9;s5s7s12;s8s14s16;d7;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;/rC:-4.7329,2.4993,0;-5.8794,3.7975,0;-3.9834,3.1613,0;-5.1299,4.4595,0;-4.1819,4.1414,0;-5.6809,2.8174,0;-3.6308,5.7834,0;-3.0933,2.7054,0;-4.5789,6.1016,0;;1,0,0;-2.4475,4.63,0;.5,.8682,0;-1.9689,3.752,0;-.6572,4.9104,0;-.841,1.9926,0;-5.3284,5.4396,0;-3.4323,4.8033,0;-2.182,3.117,0;-2.8813,6.4454,0;-6.4305,2.1555,0;-4.6337,2.0093,0;-6.3535,3.9566,0;-2.7913,2.3069,0;-3.4146,2.3222,0;-4.9699,6.4132,0;-4.3399,6.5408,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.4726,5.1294,0;-1.9662,4.7656,0;.8831,1.1895,0;-1.5628,3.4603,0;-.9882,5.2852,0;-.2824,5.2414,0;-.3262,4.5356,0;-1.1622,1.6095,0;-.5197,2.3757,0;-5.8024,5.5987,0;
Duplicates	CHEMBL108589_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p0.sdf