CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108589_s0_p7 (9207)

Formula C₁₆H₂₁ClN₃O

MW 306.81

InChIKey RFUADSKCKCQAFG-ALXNWLNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.0677

PSA 36.78

MR 96.2744

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.78925

PM7_Total_Energy_ev -3362.43623

PM7_Electronic_Energy_ev -26613.40206

PM7_Dipole_Debye 7.32048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 310.17

PM7_COSMO_Volue_cubic_ang 366.59

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -7.681

PM7_Electronigativity_ev 7.681

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 7.83294755708975

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

SMILES c1c2c3c(cc1Cl)NCC(=O)N3CC([NH+](C2)CC4CC4)C

Canonical_SMILES Clc1cc2C[N@@H+](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/p+1/fC16H21ClN3O/h19H/q+1

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/p+1/t10-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.7913,1.0436,0;-5.4971,1.3437,0;-3.618,2.0285,0;-5.3238,2.3286,0;-4.3842,2.671,0;-4.7308,.7012,0;-4.9772,4.2983,0;-2.6379,2.227,0;-5.9168,3.956,0;;1,0,0;-3.3329,4.1344,0;.5,.8682,0;-2.4113,3.7463,0;-2.108,5.4698,0;-.841,1.9926,0;-6.0901,2.9711,0;-4.2109,3.6558,0;-2.182,3.117,0;-4.8039,5.2832,0;-4.9041,-.2837,0;-3.4081,.7223,0;-5.9669,1.1726,0;-2.1533,2.1037,0;-2.6501,1.7271,0;-6.4168,3.9558,0;-6.0038,4.4484,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.6639,4.5092,0;-3.0412,4.5405,0;.8831,1.1895,0;-1.9119,3.7714,0;-1.6156,5.3832,0;-2.6005,5.5565,0;-2.0214,5.9623,0;-1.1622,1.6095,0;-.5197,2.3757,0;-6.5599,2.7999,0;-1.7835,3.419,0;

Duplicates CHEMBL108589_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.sdf

Formula	C₁₆H₂₁ClN₃O
MW	306.81
InChIKey	RFUADSKCKCQAFG-ALXNWLNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.0677
PSA	36.78
MR	96.2744
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.78925
PM7_Total_Energy_ev	-3362.43623
PM7_Electronic_Energy_ev	-26613.40206
PM7_Dipole_Debye	7.32048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	310.17
PM7_COSMO_Volue_cubic_ang	366.59
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-7.681
PM7_Electronigativity_ev	7.681
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	7.83294755708975
OPENEYE_Name	(11~{R},12~{S})-7-chloro-11-(cyclopropylmethyl)-12-methyl-1,4-diaza-11-azoniatricyclo[7.4.1.0^{5,14}]tetradeca-5(14),6,8-trien-2-one
SMILES	c1c2c3c(cc1Cl)NCC(=O)N3CC([NH+](C2)CC4CC4)C
Canonical_SMILES	Clc1cc2C[N@@H+](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/p+1/fC16H21ClN3O/h19H/q+1
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/p+1/t10-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.7913,1.0436,0;-5.4971,1.3437,0;-3.618,2.0285,0;-5.3238,2.3286,0;-4.3842,2.671,0;-4.7308,.7012,0;-4.9772,4.2983,0;-2.6379,2.227,0;-5.9168,3.956,0;;1,0,0;-3.3329,4.1344,0;.5,.8682,0;-2.4113,3.7463,0;-2.108,5.4698,0;-.841,1.9926,0;-6.0901,2.9711,0;-4.2109,3.6558,0;-2.182,3.117,0;-4.8039,5.2832,0;-4.9041,-.2837,0;-3.4081,.7223,0;-5.9669,1.1726,0;-2.1533,2.1037,0;-2.6501,1.7271,0;-6.4168,3.9558,0;-6.0038,4.4484,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.6639,4.5092,0;-3.0412,4.5405,0;.8831,1.1895,0;-1.9119,3.7714,0;-1.6156,5.3832,0;-2.6005,5.5565,0;-2.0214,5.9623,0;-1.1622,1.6095,0;-.5197,2.3757,0;-6.5599,2.7999,0;-1.7835,3.419,0;
Duplicates	CHEMBL108589_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108589_s0_p7.sdf