CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178196 (94337)

Formula C₁₆H₁₂ClNO

MW 269.73

InChIKey ZDRQMXCSSAPUMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.1555

PSA 22

MR 78.0845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.48037

PM7_Total_Energy_ev -2874.51821

PM7_Electronic_Energy_ev -18903.49692

PM7_Dipole_Debye 4.21663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 286.61

PM7_COSMO_Volue_cubic_ang 315.41

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.797748958971219

OPENEYE_Name 1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)Cl)C=O

Canonical_SMILES O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)Cl

InChI 1/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2

InChI_3D 1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,16,9,15,12,11,14,10,13,19,17,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;s12;s9s13s16;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.7858,.5023,0;3.4918,-1.3676,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI178196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.sdf

Formula	C₁₆H₁₂ClNO
MW	269.73
InChIKey	ZDRQMXCSSAPUMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.1555
PSA	22
MR	78.0845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.48037
PM7_Total_Energy_ev	-2874.51821
PM7_Electronic_Energy_ev	-18903.49692
PM7_Dipole_Debye	4.21663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	286.61
PM7_COSMO_Volue_cubic_ang	315.41
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.797748958971219
OPENEYE_Name	1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)Cl)C=O
Canonical_SMILES	O=Cc1cn(c2c1cccc2)Cc1ccc(cc1)Cl
InChI	1/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
InChI_3D	1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,16,9,15,12,11,14,10,13,19,17,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s4d5;d6s10;s7d8;s11;s12;s9s13s16;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.7858,.5023,0;3.4918,-1.3676,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI178196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178196.sdf