CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3611_p7 (1400)

Formula C₁₆H₁₅ClN₃O

MW 300.77

InChIKey ANTSCNMPPGJYLG-YCZUSHRWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 4.03

logP 2.9502

PSA 64.63

MR 95.0824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.33242

PM7_Total_Energy_ev -3279.18886

PM7_Electronic_Energy_ev -24054.70022

PM7_Dipole_Debye 13.68265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.84

PM7_LUMO_Energy_ev -5.189

PM7_COSMO_Area_square_ang 307.2

PM7_COSMO_Volue_cubic_ang 344.85

PM7_Electron_Affinity_ev 5.189

PM7_Ionization_Energy_ev 11.84

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -8.5145

PM7_Electronigativity_ev 8.5145

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 10.900121823785897

OPENEYE_Name 9-chloro-~{N}-methyl-5-oxo-6-phenyl-5$l^{5}-aza-2-azoniabicyclo[5.4.0]undeca-1(7),2,5,8,10-pentaen-3-amine

SMILES c1ccc(cc1)C2=N(=O)CC(=[NH+]c3c2cc(cc3)Cl)NC

Canonical_SMILES CNC1=[NH]c2ccc(cc2C(=N(=O)C1)c1ccccc1)Cl

InChI 1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/p+1/fC16H15ClN3O/h18-19H/q+1

InChI_3D 1S/C16H15ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,18-19H,10H2,1H3

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,21,19,17,18,20/E:(3,4)(5,6)/F:m/E:m/CRV:20.5/rA:36nCCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s11d14;d13s15;s14s16;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;s17;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;4.2937,-.1946,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;3.2261,3.497,0;1.8587,2.6229,0;

Duplicates ChEBI3611_p7;ChEBI3612_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.sdf

Formula	C₁₆H₁₅ClN₃O
MW	300.77
InChIKey	ANTSCNMPPGJYLG-YCZUSHRWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	4.03
logP	2.9502
PSA	64.63
MR	95.0824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.33242
PM7_Total_Energy_ev	-3279.18886
PM7_Electronic_Energy_ev	-24054.70022
PM7_Dipole_Debye	13.68265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.84
PM7_LUMO_Energy_ev	-5.189
PM7_COSMO_Area_square_ang	307.2
PM7_COSMO_Volue_cubic_ang	344.85
PM7_Electron_Affinity_ev	5.189
PM7_Ionization_Energy_ev	11.84
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-8.5145
PM7_Electronigativity_ev	8.5145
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	10.900121823785897
OPENEYE_Name	9-chloro-~{N}-methyl-5-oxo-6-phenyl-5$l^{5}-aza-2-azoniabicyclo[5.4.0]undeca-1(7),2,5,8,10-pentaen-3-amine
SMILES	c1ccc(cc1)C2=N(=O)CC(=[NH+]c3c2cc(cc3)Cl)NC
Canonical_SMILES	CNC1=[NH]c2ccc(cc2C(=N(=O)C1)c1ccccc1)Cl
InChI	1/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)/p+1/fC16H15ClN3O/h18-19H/q+1
InChI_3D	1S/C16H15ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,18-19H,10H2,1H3
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,8,15,9,12,10,11,14,13,21,19,17,18,20/E:(3,4)(5,6)/F:m/E:m/CRV:20.5/rA:36nCCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;s11d14;d13s15;s14s16;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s19;s17;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;4.5083,3.1717,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;4.2937,-.1946,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;4.4659,3.6699,0;4.5508,2.6735,0;5.0065,3.2142,0;3.2261,3.497,0;1.8587,2.6229,0;
Duplicates	ChEBI3611_p7;ChEBI3612_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3611_p7.sdf