CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177579_p7 (93838)

Formula C₁₇H₁₉ClN₃

MW 300.81

InChIKey JKAHWGPTNVUTNB-DQYKIELUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.84708

PSA 44.02

MR 90.1844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.11409

PM7_Total_Energy_ev -3162.80895

PM7_Electronic_Energy_ev -24491.47799

PM7_Dipole_Debye 10.00138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 312.38

PM7_COSMO_Volue_cubic_ang 359.71

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 7.791344359515024

OPENEYE_Name 2-[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-5-chloro-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-yl]acetonitrile

SMILES C(#N)CC1CC2c3cccc4c3c(c([nH]4)Cl)CC2[NH+](C1)C

Canonical_SMILES N#CC[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Cl

InChI 1/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/p+1/fC17H19ClN3/h21H/q+1

InChI_3D 1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/p+1/t10-,12-,15-/m1/s1

AuxInfo 1/1/N:16,2,3,4,17,1,11,10,12,14,6,13,7,8,15,5,9,21,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;s5;d4s5;d7;s7;;;s6s11;s11s12;s10s13;;s1s14;t1;s8s9;s12s15s16;s9;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;/rC:-2.7073,.5444,0;3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;5.3194,.0131,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;-1.7228,.72,0;-3.6917,.3688,0;5.3118,1.0353,0;.8866,-.5084,0;6.0318,-.6887,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-1.8106,1.2122,0;-1.635,.2278,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI177579_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.sdf

Formula	C₁₇H₁₉ClN₃
MW	300.81
InChIKey	JKAHWGPTNVUTNB-DQYKIELUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.84708
PSA	44.02
MR	90.1844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.11409
PM7_Total_Energy_ev	-3162.80895
PM7_Electronic_Energy_ev	-24491.47799
PM7_Dipole_Debye	10.00138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	312.38
PM7_COSMO_Volue_cubic_ang	359.71
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	7.791344359515024
OPENEYE_Name	2-[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-5-chloro-7-methyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-yl]acetonitrile
SMILES	C(#N)CC1CC2c3cccc4c3c(c([nH]4)Cl)CC2[NH+](C1)C
Canonical_SMILES	N#CC[C@H]1C[N@@H+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Cl
InChI	1/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/p+1/fC17H19ClN3/h21H/q+1
InChI_3D	1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/p+1/t10-,12-,15-/m1/s1
AuxInfo	1/1/N:16,2,3,4,17,1,11,10,12,14,6,13,7,8,15,5,9,21,18,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;s5;d4s5;d7;s7;;;s6s11;s11s12;s10s13;;s1s14;t1;s8s9;s12s15s16;s9;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;/rC:-2.7073,.5444,0;3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;5.3194,.0131,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;-.2373,-1.8498,0;-1.7228,.72,0;-3.6917,.3688,0;5.3118,1.0353,0;.8866,-.5084,0;6.0318,-.6887,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;-.6205,-1.5287,0;.146,-2.1709,0;-.5584,-2.2331,0;-1.8106,1.2122,0;-1.635,.2278,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI177579_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p7.sdf