CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108472_s0_p0 (9067)

Formula C₂₂H₃₄N₂O₄

MW 390.52

InChIKey VNLYTSDSKZOHNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 2.9661

PSA 83.31

MR 110.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.32525

PM7_Total_Energy_ev -4713.07192

PM7_Electronic_Energy_ev -44439.48393

PM7_Dipole_Debye 4.71266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 399.12

PM7_COSMO_Volue_cubic_ang 510.62

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.369168477004853

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

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

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

InChI 1/C22H34N2O4/c1-16(2)23-14-17(26)15-28-24-21-19-9-6-5-8-18(19)20-10-4-3-7-11-22(20,21)27-13-12-25/h5-6,8-9,16-17,20,23,25-26H,3-4,7,10-15H2,1-2H3

InChI_3D 1S/C22H34N2O4/c1-16(2)23-14-17(26)15-28-24-21-19-9-6-5-8-18(19)20-10-4-3-7-11-22(20,21)27-13-12-25/h5-6,8-9,16-17,20,23,25-26H,3-4,7,10-15H2,1-2H3/b24-21-/t17-,20+,22+/m1/s1

AuxInfo 1/0/N:15,16,8,9,2,1,10,4,3,11,12,18,19,17,20,21,22,6,5,13,7,14,24,23,25,26,27,28/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;s18;;s15s16;s17s20;w7;s17s21;s18;s22;s14s19;s20s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;/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;7.8881,2.6318,0;7.246,3.8919,0;5.2428,2.5807,0;5.6811,.044,0;4.8548,-.5193,0;3.7565,1.2425,0;6.937,2.9408,0;4.4997,1.9116,0;3.2213,-.4048,0;5.986,3.2499,0;6.5073,.6073,0;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;7.7336,2.1563,0;8.0426,3.1074,0;8.3636,2.4773,0;6.7705,4.0464,0;7.7216,3.7374,0;7.4005,4.3674,0;4.9083,2.9523,0;5.5774,2.2092,0;5.9627,-.3691,0;5.3994,.4571,0;4.5732,-.1062,0;5.1365,-.9324,0;4.0911,.8709,0;3.422,1.614,0;6.7825,2.4653,0;4.8342,1.54,0;5.882,3.7389,0;6.9578,.3904,0;3.3415,2.5508,0;

Duplicates CHEMBL108472_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.sdf

Formula	C₂₂H₃₄N₂O₄
MW	390.52
InChIKey	VNLYTSDSKZOHNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	2.9661
PSA	83.31
MR	110.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.32525
PM7_Total_Energy_ev	-4713.07192
PM7_Electronic_Energy_ev	-44439.48393
PM7_Dipole_Debye	4.71266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	399.12
PM7_COSMO_Volue_cubic_ang	510.62
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.369168477004853
OPENEYE_Name	(2~{R})-1-[(~{Z})-[(4~{b}~{S},9~{a}~{S})-9~{a}-(2-hydroxyethoxy)-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-3-(isopropylamino)propan-2-ol
SMILES	c1ccc2c(c1)C(=NOCC(CNC(C)C)O)C3(C2CCCCC3)OCCO
Canonical_SMILES	OCCO[C@]12CCCCC[C@H]2c2c(/C/1=N/OC[C@@H](CNC(C)C)O)cccc2
InChI	1/C22H34N2O4/c1-16(2)23-14-17(26)15-28-24-21-19-9-6-5-8-18(19)20-10-4-3-7-11-22(20,21)27-13-12-25/h5-6,8-9,16-17,20,23,25-26H,3-4,7,10-15H2,1-2H3
InChI_3D	1S/C22H34N2O4/c1-16(2)23-14-17(26)15-28-24-21-19-9-6-5-8-18(19)20-10-4-3-7-11-22(20,21)27-13-12-25/h5-6,8-9,16-17,20,23,25-26H,3-4,7,10-15H2,1-2H3/b24-21-/t17-,20+,22+/m1/s1
AuxInfo	1/0/N:15,16,8,9,2,1,10,4,3,11,12,18,19,17,20,21,22,6,5,13,7,14,24,23,25,26,27,28/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;s18;;s15s16;s17s20;w7;s17s21;s18;s22;s14s19;s20s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;/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;7.8881,2.6318,0;7.246,3.8919,0;5.2428,2.5807,0;5.6811,.044,0;4.8548,-.5193,0;3.7565,1.2425,0;6.937,2.9408,0;4.4997,1.9116,0;3.2213,-.4048,0;5.986,3.2499,0;6.5073,.6073,0;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;7.7336,2.1563,0;8.0426,3.1074,0;8.3636,2.4773,0;6.7705,4.0464,0;7.7216,3.7374,0;7.4005,4.3674,0;4.9083,2.9523,0;5.5774,2.2092,0;5.9627,-.3691,0;5.3994,.4571,0;4.5732,-.1062,0;5.1365,-.9324,0;4.0911,.8709,0;3.422,1.614,0;6.7825,2.4653,0;4.8342,1.54,0;5.882,3.7389,0;6.9578,.3904,0;3.3415,2.5508,0;
Duplicates	CHEMBL108472_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p0.sdf