CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189523 (103730)

Formula C₁₉H₂₁ClN₂O

MW 328.84

InChIKey ZTBLNVDCGDPZJR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.7161

PSA 41.99

MR 93.2367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.37289

PM7_Total_Energy_ev -3552.31999

PM7_Electronic_Energy_ev -27593.24081

PM7_Dipole_Debye 3.446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 338.37

PM7_COSMO_Volue_cubic_ang 403.27

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.657560506050605

OPENEYE_Name 4-(4-chlorophenyl)-~{N}-(2-pyridylmethyl)cyclohexanecarboxamide

SMILES c1ccnc(c1)CNC(=O)C2CCC(CC2)c3ccc(cc3)Cl

Canonical_SMILES O=C([C@@H]1CC[C@@H](CC1)c1ccc(cc1)Cl)NCc1ccccn1

InChI 1/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)/t14-,16+

AuxInfo 1/1/N:1,2,7,13,14,15,16,3,4,5,6,8,19,17,9,18,10,11,12,23,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s13;s14;s9s13s14;s12s15s16;s11;d8s11;s12s19;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s21;/rC:;-.8675,.4975,0;7.1932,6.629,0;6.3257,8.1316,0;8.0637,7.1316,0;7.1962,8.6342,0;.8675,.4975,0;-.8675,1.5027,0;6.3286,7.1316,0;8.0696,8.1367,0;.8675,1.5027,0;2.6054,3.4976,0;3.8275,6.0868,0;5.4573,5.4918,0;3.4828,5.1425,0;5.1126,4.5475,0;4.813,6.2566,0;4.1236,4.3681,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7409,4.0001,0;8.9357,8.6367,0;0,-.5,0;-1.3001,.2469,0;7.1924,6.129,0;5.8923,8.381,0;8.496,6.8803,0;7.1948,9.1342,0;1.3001,.2469,0;-1.3012,1.7514,0;3.829,6.5868,0;3.3353,6.1745,0;5.8903,5.2417,0;5.7783,5.8751,0;3.0505,5.3938,0;3.1595,4.7611,0;5.114,4.0475,0;5.6051,4.4612,0;4.6429,6.7268,0;4.295,3.8984,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;

Duplicates ChEBI189523

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.sdf

Formula	C₁₉H₂₁ClN₂O
MW	328.84
InChIKey	ZTBLNVDCGDPZJR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.7161
PSA	41.99
MR	93.2367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.37289
PM7_Total_Energy_ev	-3552.31999
PM7_Electronic_Energy_ev	-27593.24081
PM7_Dipole_Debye	3.446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	338.37
PM7_COSMO_Volue_cubic_ang	403.27
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.657560506050605
OPENEYE_Name	4-(4-chlorophenyl)-~{N}-(2-pyridylmethyl)cyclohexanecarboxamide
SMILES	c1ccnc(c1)CNC(=O)C2CCC(CC2)c3ccc(cc3)Cl
Canonical_SMILES	O=C([C@@H]1CC[C@@H](CC1)c1ccc(cc1)Cl)NCc1ccccn1
InChI	1/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)/t14-,16+
AuxInfo	1/1/N:1,2,7,13,14,15,16,3,4,5,6,8,19,17,9,18,10,11,12,23,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s13;s14;s9s13s14;s12s15s16;s11;d8s11;s12s19;d12;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s21;/rC:;-.8675,.4975,0;7.1932,6.629,0;6.3257,8.1316,0;8.0637,7.1316,0;7.1962,8.6342,0;.8675,.4975,0;-.8675,1.5027,0;6.3286,7.1316,0;8.0696,8.1367,0;.8675,1.5027,0;2.6054,3.4976,0;3.8275,6.0868,0;5.4573,5.4918,0;3.4828,5.1425,0;5.1126,4.5475,0;4.813,6.2566,0;4.1236,4.3681,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.7409,4.0001,0;8.9357,8.6367,0;0,-.5,0;-1.3001,.2469,0;7.1924,6.129,0;5.8923,8.381,0;8.496,6.8803,0;7.1948,9.1342,0;1.3001,.2469,0;-1.3012,1.7514,0;3.829,6.5868,0;3.3353,6.1745,0;5.8903,5.2417,0;5.7783,5.8751,0;3.0505,5.3938,0;3.1595,4.7611,0;5.114,4.0475,0;5.6051,4.4612,0;4.6429,6.7268,0;4.295,3.8984,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0348,2.2463,0;
Duplicates	ChEBI189523
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189523.sdf