CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188656_s0_p0 (102965)

Formula C₂₃H₃₈ClN₃O

MW 408.03

InChIKey YKFWMDHZMQLWBO-ZFJUVRDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.0862

PSA 49.57

MR 123.713

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.20492

PM7_Total_Energy_ev -4459.72624

PM7_Electronic_Energy_ev -43704.11484

PM7_Dipole_Debye 4.84687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 422.82

PM7_COSMO_Volue_cubic_ang 545.05

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.389365214086648

OPENEYE_Name (2~{R})-2-(2-chlorophenyl)-2-[2-(diisopropylamino)ethyl]-4-(1-piperidyl)butanamide

SMILES c1ccc(c(c1)C(C(=O)N)(CCN2CCCCC2)CCN(C(C)C)C(C)C)Cl

Canonical_SMILES CC(N(C(C)C)CC[C@](c1ccccc1Cl)(C(=O)N)CCN1CCCCC1)C

InChI 1/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/f/h25H2

InChI_3D 1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/t23-/m1/s1

AuxInfo 1/1/N:13,14,15,16,8,1,2,9,10,3,4,17,18,11,12,19,20,21,22,5,6,7,23,28,25,24,26,27/E:(1,2,3,4)(8,9)(14,15)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;;;;;s17;s18;s13s14;s15s16;s5s7s17s18;s11s12s19;s7;s20s21s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;/rC:-3.2501,5.8825,0;-3.7551,5.0193,0;-2.25,5.8824,0;-3.2551,4.1473,0;-1.75,5.0104,0;-2.25,4.1384,0;1,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,9.0104,0;1.366,7.6444,0;-1.7321,9.0104,0;-.366,9.3764,0;0,4.0104,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;.866,8.5104,0;-.866,8.5104,0;0,5.0104,0;0,2.0104,0;1.5,4.1444,0;0,8.0104,0;1.5,5.8764,0;-1.7526,3.2709,0;-3.4988,6.3162,0;-4.2551,5.0215,0;-1.9994,6.315,0;-3.5077,3.7158,0;.321,-.3833,0;-.321,-.3833,0;-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;1.982,8.5774,0;1.482,9.4434,0;2.1651,9.2604,0;.933,7.3944,0;1.799,7.8944,0;1.616,7.2114,0;-1.4821,9.4434,0;-1.9821,8.5774,0;-2.1651,9.2604,0;-.799,9.6264,0;.067,9.1264,0;-.116,9.8094,0;.5,4.0104,0;-.5,4.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;.616,8.9434,0;-1.116,8.0774,0;1.25,3.7114,0;2,4.1444,0;

Duplicates ChEBI188656_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.sdf

Formula	C₂₃H₃₈ClN₃O
MW	408.03
InChIKey	YKFWMDHZMQLWBO-ZFJUVRDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.0862
PSA	49.57
MR	123.713
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.20492
PM7_Total_Energy_ev	-4459.72624
PM7_Electronic_Energy_ev	-43704.11484
PM7_Dipole_Debye	4.84687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	422.82
PM7_COSMO_Volue_cubic_ang	545.05
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.389365214086648
OPENEYE_Name	(2~{R})-2-(2-chlorophenyl)-2-[2-(diisopropylamino)ethyl]-4-(1-piperidyl)butanamide
SMILES	c1ccc(c(c1)C(C(=O)N)(CCN2CCCCC2)CCN(C(C)C)C(C)C)Cl
Canonical_SMILES	CC(N(C(C)C)CC[C@](c1ccccc1Cl)(C(=O)N)CCN1CCCCC1)C
InChI	1/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/f/h25H2
InChI_3D	1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/t23-/m1/s1
AuxInfo	1/1/N:13,14,15,16,8,1,2,9,10,3,4,17,18,11,12,19,20,21,22,5,6,7,23,28,25,24,26,27/E:(1,2,3,4)(8,9)(14,15)(18,19)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;;;;;s17;s18;s13s14;s15s16;s5s7s17s18;s11s12s19;s7;s20s21s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;/rC:-3.2501,5.8825,0;-3.7551,5.0193,0;-2.25,5.8824,0;-3.2551,4.1473,0;-1.75,5.0104,0;-2.25,4.1384,0;1,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.732,9.0104,0;1.366,7.6444,0;-1.7321,9.0104,0;-.366,9.3764,0;0,4.0104,0;0,6.0104,0;0,3.0104,0;0,7.0104,0;.866,8.5104,0;-.866,8.5104,0;0,5.0104,0;0,2.0104,0;1.5,4.1444,0;0,8.0104,0;1.5,5.8764,0;-1.7526,3.2709,0;-3.4988,6.3162,0;-4.2551,5.0215,0;-1.9994,6.315,0;-3.5077,3.7158,0;.321,-.3833,0;-.321,-.3833,0;-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;1.982,8.5774,0;1.482,9.4434,0;2.1651,9.2604,0;.933,7.3944,0;1.799,7.8944,0;1.616,7.2114,0;-1.4821,9.4434,0;-1.9821,8.5774,0;-2.1651,9.2604,0;-.799,9.6264,0;.067,9.1264,0;-.116,9.8094,0;.5,4.0104,0;-.5,4.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;.616,8.9434,0;-1.116,8.0774,0;1.25,3.7114,0;2,4.1444,0;
Duplicates	ChEBI188656_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p0.sdf