CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190252_t1 (104347)

Formula C₂₂H₄₁ClN₂O₂

MW 401.03

InChIKey OZVULSZVQZGKTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.4766

PSA 53.52

MR 114.324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.43367

PM7_Total_Energy_ev -4486.95814

PM7_Electronic_Energy_ev -46761.42054

PM7_Dipole_Debye 4.3412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 375.46

PM7_COSMO_Volue_cubic_ang 525.85

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -3.8135

PM7_Electronigativity_ev 3.8135

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 1.5475984090667234

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},5~{S},8~{S},8~{a}~{S})-8-[(2~{R},5~{R})-5-chloro-2,6,6-trimethyl-tetrahydropyran-2-yl]-2,5-dimethyl-1,5-bis(methylamino)decalin-2-ol

SMILES CNC1C2C(CCC1(C)O)C(CCC2C3(CCC(C(O3)(C)C)Cl)C)(C)NC

Canonical_SMILES CN[C@@H]1[C@@H]2[C@H](CC[C@]([C@H]2CC[C@@]1(C)O)(C)NC)[C@@]1(C)CC[C@H](C(O1)(C)C)Cl

InChI 1/C22H41ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,24-26H,8-13H2,1-7H3

InChI_3D 1S/C22H41ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,24-26H,8-13H2,1-7H3/t14-,15-,16+,17-,18+,20-,21+,22+/m0/s1

AuxInfo 1/0/N:21,22,18,20,19,1,2,3,4,5,6,8,7,9,10,13,11,12,17,14,16,15,27,23,24,26,25/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s4;s3;s9s10;s11;s5;s6s9;s7s10;s8s12;s13;s14;s15;s16;s17;s17;s1s12;s2s14;s15s17;s16;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s26;s1;s1;s1;s2;s2;s2;/rC:-2.5964,3.417,0;-3.004,-2.5976,0;-2.2482,.2499,0;-5.212,.7594,0;;-2.8916,-.523,0;-.8675,.4975,0;-5.5608,1.7018,0;-4.2267,.5884,0;-2.5903,1.1954,0;-3.5822,1.3604,0;-3.9231,2.3035,0;.8675,.4975,0;-3.8771,-.3503,0;-.8675,1.5027,0;-4.9163,2.4739,0;.8675,1.5027,0;-5.5989,-.6633,0;-1.2132,2.441,0;-6.4347,3.3439,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.9383,2.4773,0;-3.8716,-2.1003,0;0,2.0104,0;-4.3243,4.1207,0;1.2077,-.4429,0;-1.926,-.1325,0;-1.8152,.4999,0;-5.704,.6704,0;-5.2102,.2594,0;.321,-.3833,0;-.321,-.3833,0;-3.0617,-.9932,0;-2.4579,-.7718,0;-1.0376,.0273,0;-1.36,.5838,0;-5.8835,2.0837,0;-5.9926,1.4499,0;-3.7338,.504,0;-2.5932,1.6954,0;-4.0746,1.4472,0;-3.9243,2.8035,0;1.36,.5838,0;-5.6883,-.1714,0;-5.5095,-1.1553,0;-6.0909,-.7527,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;-6.1861,3.7778,0;-6.6833,2.9101,0;-6.8686,3.5925,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.6169,2.0943,0;-4.3038,-2.3517,0;-3.8322,4.2095,0;-3.0663,3.588,0;-2.4254,3.8869,0;-2.1265,3.246,0;-2.7554,-2.1638,0;-3.2526,-3.0314,0;-2.5702,-2.8462,0;

Duplicates ChEBI190252_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.sdf

Formula	C₂₂H₄₁ClN₂O₂
MW	401.03
InChIKey	OZVULSZVQZGKTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.4766
PSA	53.52
MR	114.324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.43367
PM7_Total_Energy_ev	-4486.95814
PM7_Electronic_Energy_ev	-46761.42054
PM7_Dipole_Debye	4.3412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	375.46
PM7_COSMO_Volue_cubic_ang	525.85
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-3.8135
PM7_Electronigativity_ev	3.8135
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	1.5475984090667234
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},5~{S},8~{S},8~{a}~{S})-8-[(2~{R},5~{R})-5-chloro-2,6,6-trimethyl-tetrahydropyran-2-yl]-2,5-dimethyl-1,5-bis(methylamino)decalin-2-ol
SMILES	CNC1C2C(CCC1(C)O)C(CCC2C3(CCC(C(O3)(C)C)Cl)C)(C)NC
Canonical_SMILES	CN[C@@H]1[C@@H]2[C@H](CC[C@]([C@H]2CC[C@@]1(C)O)(C)NC)[C@@]1(C)CC[C@H](C(O1)(C)C)Cl
InChI	1/C22H41ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,24-26H,8-13H2,1-7H3
InChI_3D	1S/C22H41ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)15-8-11-20(3,25-7)14-9-12-21(4,26)18(24-6)17(14)15/h14-18,24-26H,8-13H2,1-7H3/t14-,15-,16+,17-,18+,20-,21+,22+/m0/s1
AuxInfo	1/0/N:21,22,18,20,19,1,2,3,4,5,6,8,7,9,10,13,11,12,17,14,16,15,27,23,24,26,25/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s4;s3;s9s10;s11;s5;s6s9;s7s10;s8s12;s13;s14;s15;s16;s17;s17;s1s12;s2s14;s15s17;s16;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s26;s1;s1;s1;s2;s2;s2;/rC:-2.5964,3.417,0;-3.004,-2.5976,0;-2.2482,.2499,0;-5.212,.7594,0;;-2.8916,-.523,0;-.8675,.4975,0;-5.5608,1.7018,0;-4.2267,.5884,0;-2.5903,1.1954,0;-3.5822,1.3604,0;-3.9231,2.3035,0;.8675,.4975,0;-3.8771,-.3503,0;-.8675,1.5027,0;-4.9163,2.4739,0;.8675,1.5027,0;-5.5989,-.6633,0;-1.2132,2.441,0;-6.4347,3.3439,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.9383,2.4773,0;-3.8716,-2.1003,0;0,2.0104,0;-4.3243,4.1207,0;1.2077,-.4429,0;-1.926,-.1325,0;-1.8152,.4999,0;-5.704,.6704,0;-5.2102,.2594,0;.321,-.3833,0;-.321,-.3833,0;-3.0617,-.9932,0;-2.4579,-.7718,0;-1.0376,.0273,0;-1.36,.5838,0;-5.8835,2.0837,0;-5.9926,1.4499,0;-3.7338,.504,0;-2.5932,1.6954,0;-4.0746,1.4472,0;-3.9243,2.8035,0;1.36,.5838,0;-5.6883,-.1714,0;-5.5095,-1.1553,0;-6.0909,-.7527,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;-6.1861,3.7778,0;-6.6833,2.9101,0;-6.8686,3.5925,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-2.6169,2.0943,0;-4.3038,-2.3517,0;-3.8322,4.2095,0;-3.0663,3.588,0;-2.4254,3.8869,0;-2.1265,3.246,0;-2.7554,-2.1638,0;-3.2526,-3.0314,0;-2.5702,-2.8462,0;
Duplicates	ChEBI190252_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t1.sdf