CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177579_p0 (93837)

Formula C₁₇H₁₈ClN₃

MW 299.8

InChIKey JKAHWGPTNVUTNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.63288

PSA 42.82

MR 89.2217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.29341

PM7_Total_Energy_ev -3155.59821

PM7_Electronic_Energy_ev -24091.62235

PM7_Dipole_Debye 4.39839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 310.68

PM7_COSMO_Volue_cubic_ang 355.48

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.375696689386563

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

SMILES C(#N)CC1CC2c3cccc4c3c(c([nH]4)Cl)CC2N(C1)C

Canonical_SMILES N#CC[C@H]1CN(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

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/t10-,12-,15-/m1/s1

AuxInfo 1/0/N:16,2,3,4,17,1,11,10,12,14,6,13,7,8,15,5,9,21,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.8861,-2.0084,0;.3863,-1.5082,0;-1.8106,1.2122,0;-1.635,.2278,0;5.7419,1.2903,0;

Duplicates ChEBI177579_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.sdf

Formula	C₁₇H₁₈ClN₃
MW	299.8
InChIKey	JKAHWGPTNVUTNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.63288
PSA	42.82
MR	89.2217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.29341
PM7_Total_Energy_ev	-3155.59821
PM7_Electronic_Energy_ev	-24091.62235
PM7_Dipole_Debye	4.39839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	310.68
PM7_COSMO_Volue_cubic_ang	355.48
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.375696689386563
OPENEYE_Name	2-[(6~{a}~{R},7~{R},9~{S},10~{a}~{R})-5-chloro-7-methyl-6,6~{a},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILES	C(#N)CC1CC2c3cccc4c3c(c([nH]4)Cl)CC2N(C1)C
Canonical_SMILES	N#CC[C@H]1CN(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
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/t10-,12-,15-/m1/s1
AuxInfo	1/0/N:16,2,3,4,17,1,11,10,12,14,6,13,7,8,15,5,9,21,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHH/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;/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;.8863,-1.5084,0;-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;1.3863,-1.5086,0;.8861,-2.0084,0;.3863,-1.5082,0;-1.8106,1.2122,0;-1.635,.2278,0;5.7419,1.2903,0;
Duplicates	ChEBI177579_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177579_p0.sdf