CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100475_m2_p0 (493)

Formula C₂₁H₂₆N₂O

MW 322.45

InChIKey WPSNHKTWSJFSIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.684

PSA 32.34

MR 103.522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.20137

PM7_Total_Energy_ev -3598.33518

PM7_Electronic_Energy_ev -30071.86837

PM7_Dipole_Debye 3.48284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 361.74

PM7_COSMO_Volue_cubic_ang 417.31

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.306148199767712

OPENEYE_Name 3-(~{tert}-butylamino)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

SMILES c1ccc2c(c1)CCc3ccccc3N2C(=O)CCNC(C)(C)C

Canonical_SMILES O=C(N1c2ccccc2CCc2c1cccc2)CCNC(C)(C)C

InChI 1/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3

InChI_3D 1S/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,7,8,14,15,19,20,9,10,11,12,13,21,23,22,24/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;;;s13;s19;s16s17s18;s11s12s13;s20s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;5.4657,-6.254,0;6.4613,-5.2496,0;4.4613,-5.2583,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4613,-5.254,0;2.8446,-1.0154,0;5.4569,-4.254,0;1.9885,-3.2692,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;4.9657,-6.2561,0;5.9657,-6.2518,0;5.4679,-6.7539,0;6.4635,-5.7496,0;6.4591,-4.7496,0;6.9613,-5.2474,0;4.4591,-4.7584,0;4.4635,-5.7583,0;3.9613,-5.2605,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;5.8888,-4.0021,0;

Duplicates CHEMBL100475_m2_p0;CHEMBL1179798_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.sdf

Formula	C₂₁H₂₆N₂O
MW	322.45
InChIKey	WPSNHKTWSJFSIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.684
PSA	32.34
MR	103.522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.20137
PM7_Total_Energy_ev	-3598.33518
PM7_Electronic_Energy_ev	-30071.86837
PM7_Dipole_Debye	3.48284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	361.74
PM7_COSMO_Volue_cubic_ang	417.31
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.306148199767712
OPENEYE_Name	3-(~{tert}-butylamino)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILES	c1ccc2c(c1)CCc3ccccc3N2C(=O)CCNC(C)(C)C
Canonical_SMILES	O=C(N1c2ccccc2CCc2c1cccc2)CCNC(C)(C)C
InChI	1/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3
InChI_3D	1S/C21H26N2O/c1-21(2,3)22-15-14-20(24)23-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)23/h4-11,22H,12-15H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,7,8,14,15,19,20,9,10,11,12,13,21,23,22,24/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;;;s13;s19;s16s17s18;s11s12s13;s20s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;5.4657,-6.254,0;6.4613,-5.2496,0;4.4613,-5.2583,0;3.7205,-3.2616,0;4.5887,-3.7578,0;5.4613,-5.254,0;2.8446,-1.0154,0;5.4569,-4.254,0;1.9885,-3.2692,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;4.9657,-6.2561,0;5.9657,-6.2518,0;5.4679,-6.7539,0;6.4635,-5.7496,0;6.4591,-4.7496,0;6.9613,-5.2474,0;4.4591,-4.7584,0;4.4635,-5.7583,0;3.9613,-5.2605,0;3.4724,-3.6957,0;3.9686,-2.8275,0;4.3406,-4.1919,0;4.8368,-3.3237,0;5.8888,-4.0021,0;
Duplicates	CHEMBL100475_m2_p0;CHEMBL1179798_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100475_m2_p0.sdf