CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112170_m2_p7 (13318)

Formula C₂₇H₂₇N₂O

MW 395.52

InChIKey SOLVPMUSYQWCJS-WDADUOIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 6.2

logP 4.888

PSA 24.75

MR 127.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.37917

PM7_Total_Energy_ev -4340.2553

PM7_Electronic_Energy_ev -38029.34302

PM7_Dipole_Debye 12.55991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -3.707

PM7_COSMO_Area_square_ang 434.52

PM7_COSMO_Volue_cubic_ang 510.05

PM7_Electron_Affinity_ev 3.707

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 7.416897737585894

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N},3-diphenyl-prop-2-ynamide

SMILES C(#CC(=O)N(c1ccccc1)C2CC[NH+](CC2)Cc3ccccc3)c4ccccc4

Canonical_SMILES O=C(N(c1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1)C#Cc1ccccc1

InChI 1/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2/p+1/fC27H27N2O/h28H/q+1

InChI_3D 1S/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2/p+1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,22,23,24,25,27,18,19,20,26,21,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;d14s15;d16s17;s2;;;s22;s23;s22s23;s19;s24s25s27;s20s21s26;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;-3.0671,5.6511,0;.0912,-4.1695,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.0347,-3.469,0;-1.7718,4.1135,0;.7807,-2.281,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;-3.3892,6.0334,0;-.0802,-4.6392,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL112170_m2_p7;CHEMBL1180044_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.sdf

Formula	C₂₇H₂₇N₂O
MW	395.52
InChIKey	SOLVPMUSYQWCJS-WDADUOIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	6.2
logP	4.888
PSA	24.75
MR	127.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.37917
PM7_Total_Energy_ev	-4340.2553
PM7_Electronic_Energy_ev	-38029.34302
PM7_Dipole_Debye	12.55991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-3.707
PM7_COSMO_Area_square_ang	434.52
PM7_COSMO_Volue_cubic_ang	510.05
PM7_Electron_Affinity_ev	3.707
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	7.416897737585894
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-~{N},3-diphenyl-prop-2-ynamide
SMILES	C(#CC(=O)N(c1ccccc1)C2CC[NH+](CC2)Cc3ccccc3)c4ccccc4
Canonical_SMILES	O=C(N(c1ccccc1)[C@@H]1CC[N@H+](CC1)Cc1ccccc1)C#Cc1ccccc1
InChI	1/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2/p+1/fC27H27N2O/h28H/q+1
InChI_3D	1S/C27H26N2O/c30-27(17-16-23-10-4-1-5-11-23)29(25-14-8-3-9-15-25)26-18-20-28(21-19-26)22-24-12-6-2-7-13-24/h1-15,26H,18-22H2/p+1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,22,23,24,25,27,18,19,20,26,21,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s3;d4;s4;d5;s5;s6;d7;s8;d9;s10;d11;s1d12s13;d14s15;d16s17;s2;;;s22;s23;s22s23;s19;s24s25s27;s20s21s26;d21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;/rC:3.3926,-2.7023,0;2.7506,-1.9356,0;5.3255,-5.0103,0;-3.0671,5.6511,0;.0912,-4.1695,0;4.341,-5.1858,0;5.6711,-4.0719,0;-2.0831,5.8295,0;-3.41,4.7117,0;-.5531,-3.4047,0;1.0767,-3.9997,0;3.6956,-4.4152,0;5.0257,-3.3012,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.2083,-2.4604,0;1.4214,-3.0554,0;4.0347,-3.469,0;-1.7718,4.1135,0;.7807,-2.281,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;5.6465,-5.3936,0;-3.3892,6.0334,0;-.0802,-4.6392,0;4.1702,-5.6558,0;6.1637,-3.9862,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;3.2033,-4.503,0;5.1986,-2.8321,0;-.9435,5.15,0;-2.9338,3.4732,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL112170_m2_p7;CHEMBL1180044_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112170_m2_p7.sdf