CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185787 (100380)

Formula C₂₄H₂₃NO

MW 341.45

InChIKey JDNLPKCAXICMBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 5

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 6.54

logP 6.2157

PSA 22

MR 109.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.33883

PM7_Total_Energy_ev -3739.1336

PM7_Electronic_Energy_ev -32016.16341

PM7_Dipole_Debye 6.34925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 360.74

PM7_COSMO_Volue_cubic_ang 444.74

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.901886883116883

OPENEYE_Name 1-naphthyl-(1-pentylindol-3-yl)methanone

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

Canonical_SMILES CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3

InChI_3D 1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3

AuxInfo 1/0/N:20,21,22,1,2,3,4,23,5,6,9,7,8,10,11,24,12,13,14,15,16,17,18,19,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s12s18s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;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;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;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;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI185787

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.sdf

Formula	C₂₄H₂₃NO
MW	341.45
InChIKey	JDNLPKCAXICMBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	5
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	6.54
logP	6.2157
PSA	22
MR	109.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.33883
PM7_Total_Energy_ev	-3739.1336
PM7_Electronic_Energy_ev	-32016.16341
PM7_Dipole_Debye	6.34925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	360.74
PM7_COSMO_Volue_cubic_ang	444.74
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.901886883116883
OPENEYE_Name	1-naphthyl-(1-pentylindol-3-yl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CCCCC
Canonical_SMILES	CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
InChI_3D	1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
AuxInfo	1/0/N:20,21,22,1,2,3,4,23,5,6,9,7,8,10,11,24,12,13,14,15,16,17,18,19,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;s20;s21;s22;s23;s12s18s24;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;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;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;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;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI185787
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185787.sdf