CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183724 (98505)

Formula C₂₄H₂₂ClNO

MW 375.9

InChIKey NZQRTHJPVKPTBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 6.64

logP 6.4346

PSA 22

MR 114.605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.93063

PM7_Total_Energy_ev -3992.61677

PM7_Electronic_Energy_ev -34314.30798

PM7_Dipole_Debye 5.90725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 372.94

PM7_COSMO_Volue_cubic_ang 469.82

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.892058800823469

OPENEYE_Name [1-(5-chloropentyl)indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCCCl

Canonical_SMILES ClCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C24H22ClNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2

InChI_3D 1S/C24H22ClNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2

AuxInfo 1/0/N:20,1,2,3,4,22,21,5,6,9,7,8,10,11,24,23,12,13,14,15,16,17,18,19,27,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s20;s21;s22;s12s18s23;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.5478,7.0233,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;

Duplicates ChEBI183724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.sdf

Formula	C₂₄H₂₂ClNO
MW	375.9
InChIKey	NZQRTHJPVKPTBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	6.64
logP	6.4346
PSA	22
MR	114.605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.93063
PM7_Total_Energy_ev	-3992.61677
PM7_Electronic_Energy_ev	-34314.30798
PM7_Dipole_Debye	5.90725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	372.94
PM7_COSMO_Volue_cubic_ang	469.82
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.892058800823469
OPENEYE_Name	[1-(5-chloropentyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCCCl
Canonical_SMILES	ClCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C24H22ClNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
InChI_3D	1S/C24H22ClNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
AuxInfo	1/0/N:20,1,2,3,4,22,21,5,6,9,7,8,10,11,24,23,12,13,14,15,16,17,18,19,27,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s20;s21;s22;s12s18s23;d19;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.5478,7.0233,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;
Duplicates	ChEBI183724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183724.sdf