CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107981_s0_p0 (8540)

Formula C₂₂H₃₄N₂O₃

MW 374.52

InChIKey KGBHNPXZAFAXGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 3.9937

PSA 63.08

MR 109.338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.83186

PM7_Total_Energy_ev -4417.95425

PM7_Electronic_Energy_ev -41663.07111

PM7_Dipole_Debye 3.30163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 382.71

PM7_COSMO_Volue_cubic_ang 496.47

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.3784764162338448

OPENEYE_Name (2~{R})-1-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-3-(~{tert}-butylamino)propan-2-ol

SMILES c1ccc2c(c1)C(=NOCC(CNC(C)(C)C)O)C3(C2CCCCC3)OC

Canonical_SMILES CO[C@@]12CCCCC[C@@H]2c2c(/C/1=N/OC[C@@H](CNC(C)(C)C)O)cccc2

InChI 1/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3

InChI_3D 1S/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3/b24-20-/t16-,19-,22-/m1/s1

AuxInfo 1/0/N:15,16,17,18,8,9,2,1,10,4,3,11,12,19,20,21,6,5,13,7,22,14,24,23,25,26,27/E:(1,2,3)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;;;s19s20;s15s16s17;w7;s19s22;s21;s14s18;s20s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;3.0169,-4.2731,0;2.0174,-4.2432,0;3.6635,-3.5103,0;1.4175,-3.443,0;3.4703,-2.5291,0;1.6691,-2.4752,0;2.5827,-2.0685,0;-.227,2.6777,0;1.0331,3.3197,0;.415,1.4176,0;4.8548,-.5193,0;2.4183,2.7288,0;3.7565,1.2425,0;3.0874,1.9856,0;.7241,2.3686,0;3.2213,-.4048,0;1.6751,2.0596,0;3.8305,2.6547,0;4.0286,-1.0826,0;3.0134,.5733,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.4607,-4.5034,0;2.8911,-4.757,0;2.114,-4.7337,0;1.5606,-4.4465,0;4.1203,-3.3069,0;3.9634,-3.9103,0;1.0942,-3.8244,0;.9738,-3.2127,0;3.5961,-2.0452,0;3.97,-2.5441,0;2.0505,-2.7985,0;-.3815,2.2021,0;-.0725,3.1532,0;-.7025,2.8322,0;.5576,3.4742,0;1.5086,3.1652,0;1.1876,3.7952,0;.8906,1.2631,0;-.0605,1.5721,0;.2605,.9421,0;4.5732,-.1062,0;5.1365,-.9324,0;5.268,-.2377,0;2.0837,3.1003,0;2.7898,3.0633,0;4.0911,.8709,0;4.1281,1.577,0;2.7158,1.6511,0;1.7791,1.5706,0;4.3061,2.5002,0;

Duplicates CHEMBL107981_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.sdf

Formula	C₂₂H₃₄N₂O₃
MW	374.52
InChIKey	KGBHNPXZAFAXGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	3.9937
PSA	63.08
MR	109.338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.83186
PM7_Total_Energy_ev	-4417.95425
PM7_Electronic_Energy_ev	-41663.07111
PM7_Dipole_Debye	3.30163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	382.71
PM7_COSMO_Volue_cubic_ang	496.47
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.3784764162338448
OPENEYE_Name	(2~{R})-1-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-3-(~{tert}-butylamino)propan-2-ol
SMILES	c1ccc2c(c1)C(=NOCC(CNC(C)(C)C)O)C3(C2CCCCC3)OC
Canonical_SMILES	CO[C@@]12CCCCC[C@@H]2c2c(/C/1=N/OC[C@@H](CNC(C)(C)C)O)cccc2
InChI	1/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3
InChI_3D	1S/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3/b24-20-/t16-,19-,22-/m1/s1
AuxInfo	1/0/N:15,16,17,18,8,9,2,1,10,4,3,11,12,19,20,21,6,5,13,7,22,14,24,23,25,26,27/E:(1,2,3)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;;;s19s20;s15s16s17;w7;s19s22;s21;s14s18;s20s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;3.0169,-4.2731,0;2.0174,-4.2432,0;3.6635,-3.5103,0;1.4175,-3.443,0;3.4703,-2.5291,0;1.6691,-2.4752,0;2.5827,-2.0685,0;-.227,2.6777,0;1.0331,3.3197,0;.415,1.4176,0;4.8548,-.5193,0;2.4183,2.7288,0;3.7565,1.2425,0;3.0874,1.9856,0;.7241,2.3686,0;3.2213,-.4048,0;1.6751,2.0596,0;3.8305,2.6547,0;4.0286,-1.0826,0;3.0134,.5733,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.4607,-4.5034,0;2.8911,-4.757,0;2.114,-4.7337,0;1.5606,-4.4465,0;4.1203,-3.3069,0;3.9634,-3.9103,0;1.0942,-3.8244,0;.9738,-3.2127,0;3.5961,-2.0452,0;3.97,-2.5441,0;2.0505,-2.7985,0;-.3815,2.2021,0;-.0725,3.1532,0;-.7025,2.8322,0;.5576,3.4742,0;1.5086,3.1652,0;1.1876,3.7952,0;.8906,1.2631,0;-.0605,1.5721,0;.2605,.9421,0;4.5732,-.1062,0;5.1365,-.9324,0;5.268,-.2377,0;2.0837,3.1003,0;2.7898,3.0633,0;4.0911,.8709,0;4.1281,1.577,0;2.7158,1.6511,0;1.7791,1.5706,0;4.3061,2.5002,0;
Duplicates	CHEMBL107981_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p0.sdf