CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100066_p0_t1 (70)

Formula C₁₅H₁₇ClN₅O₃

MW 350.78

InChIKey NEYIAWIOWQSPRS-OZJZPPFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.8261

PSA 98.04

MR 96.0867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.22162

PM7_Total_Energy_ev -4144.97787

PM7_Electronic_Energy_ev -31125.72946

PM7_Dipole_Debye 25.50833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.493

PM7_LUMO_Energy_ev -4.419

PM7_COSMO_Area_square_ang 330.96

PM7_COSMO_Volue_cubic_ang 382.48

PM7_Electron_Affinity_ev 4.419

PM7_Ionization_Energy_ev 12.493

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -8.456

PM7_Electronigativity_ev 8.456

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 8.856073321773595

OPENEYE_Name 6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-7-nitro-1,2,3-benzotriazin-4-one

SMILES c1c2c(cc(c1Cl)N(=O)=O)nnn(c2=O)C3CC4CCC(C3)[NH+]4C

Canonical_SMILES Clc1cc2c(cc1N(=O)=O)nnn(c2=O)[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3/p+1/fC15H17ClN5O3/h19H/q+1

InChI_3D 1S/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3/p+1/t8-,9+,10-

AuxInfo 1/1/N:15,8,9,10,11,1,2,13,14,12,3,6,4,5,7,24,16,17,20,18,19,21,22,23/E:(2,3)(4,5)(8,9)(23,24)/F:m/E:m/CRV:21.5/rA:41cCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s8;;;s10s11;s8s10;s9s11;;s4;d16;s7s12s17;s5;s13s14s15;d7;d19;d19;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s20;/rC:-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-7.9716,2.2496,0;-7.6793,3.206,0;-5.6885,.3901,0;-5.5985,1.2468,0;-4.3423,1.501,0;-7.1152,.6112,0;-6.8793,1.7536,0;-9.2617,-.0449,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.866,-.5001,0;-8.2812,-.2415,0;-2.6069,2.5113,0;1.7321,-.0002,0;.8658,-1.5001,0;.8646,1.5059,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.3951,2.5155,0;-8.3389,1.9103,0;-7.317,3.5506,0;-8.1047,3.4688,0;-5.8815,-.0712,0;-5.287,.0921,0;-5.3518,1.6816,0;-5.7647,1.7183,0;-4.2624,1.9946,0;-6.9969,.1254,0;-6.5488,2.1288,0;-9.1634,.4454,0;-9.752,.0535,0;-9.36,-.5351,0;-8.1737,-.7298,0;

Duplicates CHEMBL100066_p0_t1;CHEMBL100066_p7_t0;CHEMBL100066_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.sdf

Formula	C₁₅H₁₇ClN₅O₃
MW	350.78
InChIKey	NEYIAWIOWQSPRS-OZJZPPFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.8261
PSA	98.04
MR	96.0867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.22162
PM7_Total_Energy_ev	-4144.97787
PM7_Electronic_Energy_ev	-31125.72946
PM7_Dipole_Debye	25.50833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.493
PM7_LUMO_Energy_ev	-4.419
PM7_COSMO_Area_square_ang	330.96
PM7_COSMO_Volue_cubic_ang	382.48
PM7_Electron_Affinity_ev	4.419
PM7_Ionization_Energy_ev	12.493
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-8.456
PM7_Electronigativity_ev	8.456
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	8.856073321773595
OPENEYE_Name	6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-7-nitro-1,2,3-benzotriazin-4-one
SMILES	c1c2c(cc(c1Cl)N(=O)=O)nnn(c2=O)C3CC4CCC(C3)[NH+]4C
Canonical_SMILES	Clc1cc2c(cc1N(=O)=O)nnn(c2=O)[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3/p+1/fC15H17ClN5O3/h19H/q+1
InChI_3D	1S/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3/p+1/t8-,9+,10-
AuxInfo	1/1/N:15,8,9,10,11,1,2,13,14,12,3,6,4,5,7,24,16,17,20,18,19,21,22,23/E:(2,3)(4,5)(8,9)(23,24)/F:m/E:m/CRV:21.5/rA:41cCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s8;;;s10s11;s8s10;s9s11;;s4;d16;s7s12s17;s5;s13s14s15;d7;d19;d19;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s20;/rC:-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-7.9716,2.2496,0;-7.6793,3.206,0;-5.6885,.3901,0;-5.5985,1.2468,0;-4.3423,1.501,0;-7.1152,.6112,0;-6.8793,1.7536,0;-9.2617,-.0449,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;.866,-.5001,0;-8.2812,-.2415,0;-2.6069,2.5113,0;1.7321,-.0002,0;.8658,-1.5001,0;.8646,1.5059,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.3951,2.5155,0;-8.3389,1.9103,0;-7.317,3.5506,0;-8.1047,3.4688,0;-5.8815,-.0712,0;-5.287,.0921,0;-5.3518,1.6816,0;-5.7647,1.7183,0;-4.2624,1.9946,0;-6.9969,.1254,0;-6.5488,2.1288,0;-9.1634,.4454,0;-9.752,.0535,0;-9.36,-.5351,0;-8.1737,-.7298,0;
Duplicates	CHEMBL100066_p0_t1;CHEMBL100066_p7_t0;CHEMBL100066_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t1.sdf