CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100029 (30)

Formula C₂₁H₂₂N₂O

MW 318.42

InChIKey GFRHLCDSWKISNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.3278

PSA 36.1

MR 102.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.60001

PM7_Total_Energy_ev -3543.92699

PM7_Electronic_Energy_ev -28874.16232

PM7_Dipole_Debye 4.18383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 343.89

PM7_COSMO_Volue_cubic_ang 403.33

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.210526315789474

OPENEYE_Name 2-(2-phenyl-1~{H}-indol-3-yl)-1-(1-piperidyl)ethanone

SMILES c1ccc(cc1)c2c(c3ccccc3[nH]2)CC(=O)N4CCCCC4

Canonical_SMILES O=C(N1CCCCC1)Cc1c([nH]c2c1cccc2)c1ccccc1

InChI 1/C21H22N2O/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2

InChI_3D 1S/C21H22N2O/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2

AuxInfo 1/0/N:1,16,3,4,2,5,17,18,7,8,6,9,19,20,21,11,10,12,13,15,14,22,23,24/E:(3,4)(7,8)(9,10)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d9s10;s11d12;;;s16;s16;s17;s18;s12s15;s13s14;s15s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:6.2962,.5025,0;;5.7987,-.3651,0;5.7986,1.3699,0;0,1.0058,0;.868,-.4978,0;4.7935,-.3651,0;4.7934,1.3699,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;1.2973,-4.4517,0;2.2748,-4.6625,0;.9855,-3.5015,0;2.9475,-3.9155,0;1.6582,-2.7545,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;6.7962,.5025,0;-.4327,-.2506,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;.8022,-4.5218,0;1.2793,-4.9514,0;2.0866,-5.1257,0;2.6986,-4.9279,0;.6773,-3.1078,0;.5445,-3.7371,0;3.2545,-4.3102,0;3.3899,-3.6826,0;1.8437,-2.2902,0;1.2337,-2.4904,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates CHEMBL100029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.sdf

Formula	C₂₁H₂₂N₂O
MW	318.42
InChIKey	GFRHLCDSWKISNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.3278
PSA	36.1
MR	102.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.60001
PM7_Total_Energy_ev	-3543.92699
PM7_Electronic_Energy_ev	-28874.16232
PM7_Dipole_Debye	4.18383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	343.89
PM7_COSMO_Volue_cubic_ang	403.33
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.210526315789474
OPENEYE_Name	2-(2-phenyl-1~{H}-indol-3-yl)-1-(1-piperidyl)ethanone
SMILES	c1ccc(cc1)c2c(c3ccccc3[nH]2)CC(=O)N4CCCCC4
Canonical_SMILES	O=C(N1CCCCC1)Cc1c([nH]c2c1cccc2)c1ccccc1
InChI	1/C21H22N2O/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2
InChI_3D	1S/C21H22N2O/c24-20(23-13-7-2-8-14-23)15-18-17-11-5-6-12-19(17)22-21(18)16-9-3-1-4-10-16/h1,3-6,9-12,22H,2,7-8,13-15H2
AuxInfo	1/0/N:1,16,3,4,2,5,17,18,7,8,6,9,19,20,21,11,10,12,13,15,14,22,23,24/E:(3,4)(7,8)(9,10)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d9s10;s11d12;;;s16;s16;s17;s18;s12s15;s13s14;s15s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:6.2962,.5025,0;;5.7987,-.3651,0;5.7986,1.3699,0;0,1.0058,0;.868,-.4978,0;4.7935,-.3651,0;4.7934,1.3699,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;1.2973,-4.4517,0;2.2748,-4.6625,0;.9855,-3.5015,0;2.9475,-3.9155,0;1.6582,-2.7545,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;6.7962,.5025,0;-.4327,-.2506,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;.8022,-4.5218,0;1.2793,-4.9514,0;2.0866,-5.1257,0;2.6986,-4.9279,0;.6773,-3.1078,0;.5445,-3.7371,0;3.2545,-4.3102,0;3.3899,-3.6826,0;1.8437,-2.2902,0;1.2337,-2.4904,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	CHEMBL100029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100029.sdf