CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190252_t0 (104346)

Formula C₂₂H₃₃ClN₂O₂

MW 392.97

InChIKey ULUHGZAAPMJKNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.63416

PSA 77.04

MR 110.333

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.51868

PM7_Total_Energy_ev -4377.15921

PM7_Electronic_Energy_ev -42995.37442

PM7_Dipole_Debye 7.21735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 371.16

PM7_COSMO_Volue_cubic_ang 517.14

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 10.859

PM7_Global_Hardness_ev 5.4295

PM7_Global_Softness_ev 0.18417902200939312

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.357375

PM7_Electrophilicity_ev 1.8718640989041349

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]-1,5-diisocyano-2,5-dimethyl-decalin-2-ol

SMILES [C-]#[N+]C1C2C(CCC1(C)O)C(CCC2C3(CCC(C(O3)(C)C)Cl)C)(C)[N+]#[C-]

Canonical_SMILES C#[N][C@@H]1[C@@H]2[C@H](CC[C@]([C@H]2CC[C@@]1(C)O)(C)[N]#C)[C@@]1(C)CC[C@H](C(O1)(C)C)Cl

InChI 1/C22H33ClN2O2/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/h14-18,26H,8-13H2,1-5H3

InChI_3D 1S/C22H35ClN2O2/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/h6-7,14-18,26H,8-13H2,1-5H3/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)/CRV:6-1,7-1,24+1,25+1/rA:60cC-C-CCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s4;s3;s9s10;s11;s5;s6s9;s7s10;s8s12;s13;s14;s15;s16;s17;s17;t1s12;t2s14;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;s26;/rC:-2.5132,-2.8878,0;-7.041,1.7271,0;-2.5962,2.2009,0;-5.201,.6982,0;;-3.4672,2.7038,0;-.8675,.4975,0;-5.2025,-.3067,0;-4.3356,1.1994,0;-2.5903,1.1954,0;-3.464,.6977,0;-3.4579,-.3051,0;.8675,.4975,0;-4.3322,2.201,0;-.8675,1.5027,0;-4.3309,-.8084,0;.8675,1.5027,0;-4.932,3.845,0;-1.4725,3.1448,0;-3.6881,-1.5744,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.8567,-1.9487,0;-6.056,1.8994,0;0,2.0104,0;-5.4549,-2.1497,0;1.2077,-.4429,0;-2.4261,2.6711,0;-2.1034,2.116,0;-5.6935,.6116,0;-5.3722,1.168,0;.321,-.3833,0;-.321,-.3833,0;-3.7893,3.0862,0;-3.1461,3.0871,0;-1.0376,.0273,0;-1.36,.5838,0;-5.3734,-.7766,0;-5.6949,-.2196,0;-3.9024,1.4489,0;-2.4202,.7253,0;-3.8961,.4461,0;-2.9658,-.2164,0;1.36,.5838,0;-5.4017,3.6736,0;-4.4623,4.0164,0;-5.1034,4.3147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-4.0712,-1.8958,0;-3.3668,-1.9575,0;-3.3051,-1.253,0;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;-5.2836,-2.6194,0;

Duplicates ChEBI190252_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.sdf

Formula	C₂₂H₃₃ClN₂O₂
MW	392.97
InChIKey	ULUHGZAAPMJKNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.63416
PSA	77.04
MR	110.333
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.51868
PM7_Total_Energy_ev	-4377.15921
PM7_Electronic_Energy_ev	-42995.37442
PM7_Dipole_Debye	7.21735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	371.16
PM7_COSMO_Volue_cubic_ang	517.14
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	10.859
PM7_Global_Hardness_ev	5.4295
PM7_Global_Softness_ev	0.18417902200939312
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.357375
PM7_Electrophilicity_ev	1.8718640989041349
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]-1,5-diisocyano-2,5-dimethyl-decalin-2-ol
SMILES	[C-]#[N+]C1C2C(CCC1(C)O)C(CCC2C3(CCC(C(O3)(C)C)Cl)C)(C)[N+]#[C-]
Canonical_SMILES	C#[N][C@@H]1[C@@H]2[C@H](CC[C@]([C@H]2CC[C@@]1(C)O)(C)[N]#C)[C@@]1(C)CC[C@H](C(O1)(C)C)Cl
InChI	1/C22H33ClN2O2/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/h14-18,26H,8-13H2,1-5H3
InChI_3D	1S/C22H35ClN2O2/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/h6-7,14-18,26H,8-13H2,1-5H3/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)/CRV:6-1,7-1,24+1,25+1/rA:60cC-C-CCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s4;s3;s9s10;s11;s5;s6s9;s7s10;s8s12;s13;s14;s15;s16;s17;s17;t1s12;t2s14;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;s26;/rC:-2.5132,-2.8878,0;-7.041,1.7271,0;-2.5962,2.2009,0;-5.201,.6982,0;;-3.4672,2.7038,0;-.8675,.4975,0;-5.2025,-.3067,0;-4.3356,1.1994,0;-2.5903,1.1954,0;-3.464,.6977,0;-3.4579,-.3051,0;.8675,.4975,0;-4.3322,2.201,0;-.8675,1.5027,0;-4.3309,-.8084,0;.8675,1.5027,0;-4.932,3.845,0;-1.4725,3.1448,0;-3.6881,-1.5744,0;1.4725,3.1448,0;2.5903,1.1954,0;-2.8567,-1.9487,0;-6.056,1.8994,0;0,2.0104,0;-5.4549,-2.1497,0;1.2077,-.4429,0;-2.4261,2.6711,0;-2.1034,2.116,0;-5.6935,.6116,0;-5.3722,1.168,0;.321,-.3833,0;-.321,-.3833,0;-3.7893,3.0862,0;-3.1461,3.0871,0;-1.0376,.0273,0;-1.36,.5838,0;-5.3734,-.7766,0;-5.6949,-.2196,0;-3.9024,1.4489,0;-2.4202,.7253,0;-3.8961,.4461,0;-2.9658,-.2164,0;1.36,.5838,0;-5.4017,3.6736,0;-4.4623,4.0164,0;-5.1034,4.3147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-4.0712,-1.8958,0;-3.3668,-1.9575,0;-3.3051,-1.253,0;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;-5.2836,-2.6194,0;
Duplicates	ChEBI190252_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190252_t0.sdf