CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100066_p0_t0 (69)

Formula C₁₅H₁₆ClN₅O₃

MW 349.78

InChIKey NEYIAWIOWQSPRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.5033

PSA 100.68

MR 93.5435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.13637

PM7_Total_Energy_ev -4137.88463

PM7_Electronic_Energy_ev -30702.61417

PM7_Dipole_Debye 6.36473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -2.078

PM7_COSMO_Area_square_ang 330.48

PM7_COSMO_Volue_cubic_ang 379.6

PM7_Electron_Affinity_ev 2.078

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -5.657

PM7_Electronigativity_ev 5.657

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 4.470752863928472

OPENEYE_Name 6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azabicyclo[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)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc2c(c1=O)cc(c(c2)[N](=O)O)Cl

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

InChI_3D 1S/C15H17ClN5O3/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,(H,23,24)/t8-,9+,10-

AuxInfo 1/0/N:15,8,9,10,11,1,2,12,13,14,3,6,4,5,7,24,16,17,19,18,20,22,21,23/E:(2,3)(4,5)(8,9)(23,24)/CRV:21.5/rA:40cCCCCCCCCCCCCCCCNNNNN+O-OOClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s8;;;s8s10;s9s11;s10s11;;s4;d16;s7s14s17;s12s13s15;s5;s20;d7;d20;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;/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;-3.0131,5.0067,0;-2.2211,4.3961,0;-5.558,3.5255,0;-4.788,3.1393,0;-4.8482,4.7827,0;-3.8623,4.1593,0;-4.9929,1.8741,0;-5.6563,7.0815,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-5.2352,6.1744,0;.866,-.5001,0;1.7321,-.0002,0;-2.6069,2.5113,0;.8658,-1.5001,0;.8646,1.5059,0;-.8749,2.0102,0;-.8711,-1.0011,0;-2.615,5.3092,0;-3.2012,5.47,0;-2.0263,3.9356,0;-1.8253,4.7015,0;-5.9217,3.8686,0;-5.9784,3.2548,0;-4.468,2.7552,0;-4.2881,3.1287,0;-5.3446,4.8432,0;-3.6276,3.7178,0;-5.3785,1.5559,0;-5.2028,7.292,0;-6.1098,6.8709,0;-5.8668,7.535,0;

Duplicates CHEMBL100066_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.sdf

Formula	C₁₅H₁₆ClN₅O₃
MW	349.78
InChIKey	NEYIAWIOWQSPRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.5033
PSA	100.68
MR	93.5435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.13637
PM7_Total_Energy_ev	-4137.88463
PM7_Electronic_Energy_ev	-30702.61417
PM7_Dipole_Debye	6.36473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-2.078
PM7_COSMO_Area_square_ang	330.48
PM7_COSMO_Volue_cubic_ang	379.6
PM7_Electron_Affinity_ev	2.078
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-5.657
PM7_Electronigativity_ev	5.657
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	4.470752863928472
OPENEYE_Name	6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azabicyclo[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)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc2c(c1=O)cc(c(c2)[N](=O)O)Cl
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
InChI_3D	1S/C15H17ClN5O3/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,(H,23,24)/t8-,9+,10-
AuxInfo	1/0/N:15,8,9,10,11,1,2,12,13,14,3,6,4,5,7,24,16,17,19,18,20,22,21,23/E:(2,3)(4,5)(8,9)(23,24)/CRV:21.5/rA:40cCCCCCCCCCCCCCCCNNNNN+O-OOClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s8;;;s8s10;s9s11;s10s11;;s4;d16;s7s14s17;s12s13s15;s5;s20;d7;d20;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;/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;-3.0131,5.0067,0;-2.2211,4.3961,0;-5.558,3.5255,0;-4.788,3.1393,0;-4.8482,4.7827,0;-3.8623,4.1593,0;-4.9929,1.8741,0;-5.6563,7.0815,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-5.2352,6.1744,0;.866,-.5001,0;1.7321,-.0002,0;-2.6069,2.5113,0;.8658,-1.5001,0;.8646,1.5059,0;-.8749,2.0102,0;-.8711,-1.0011,0;-2.615,5.3092,0;-3.2012,5.47,0;-2.0263,3.9356,0;-1.8253,4.7015,0;-5.9217,3.8686,0;-5.9784,3.2548,0;-4.468,2.7552,0;-4.2881,3.1287,0;-5.3446,4.8432,0;-3.6276,3.7178,0;-5.3785,1.5559,0;-5.2028,7.292,0;-6.1098,6.8709,0;-5.8668,7.535,0;
Duplicates	CHEMBL100066_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.sdf