CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110659_s0_p0 (11526)

Formula C₂₀H₃₀N₂O₃

MW 346.47

InChIKey JISHLLQMYHDSFA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 2.9495

PSA 74.08

MR 99.7633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.33162

PM7_Total_Energy_ev -4118.72028

PM7_Electronic_Energy_ev -34657.03826

PM7_Dipole_Debye 0.31743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 441.47

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.677588396528095

OPENEYE_Name (4~{b}~{S},9~{a}~{R},10~{Z})-10-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]imino-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-9~{a}-ol

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

Canonical_SMILES O[C@H](CNC(C)C)CO/N=C1/c2ccccc2[C@H]2[C@]1(O)CCCCC2

InChI 1/C20H30N2O3/c1-14(2)21-12-15(23)13-25-22-19-17-9-6-5-8-16(17)18-10-4-3-7-11-20(18,19)24/h5-6,8-9,14-15,18,21,23-24H,3-4,7,10-13H2,1-2H3

InChI_3D 1S/C20H30N2O3/c1-14(2)21-12-15(23)13-25-22-19-17-9-6-5-8-16(17)18-10-4-3-7-11-20(18,19)24/h5-6,8-9,14-15,18,21,23-24H,3-4,7,10-13H2,1-2H3/b22-19-/t15-,18+,20-/m1/s1

AuxInfo 1/0/N:15,16,8,9,2,1,10,4,3,11,12,17,18,19,20,6,5,13,7,14,22,21,24,23,25/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;s15s16;s17s18;w7;s17s19;s14;s20;s18s21;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;s20;s22;s23;s24;/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;3.6783,3.3708,0;4.9384,4.0128,0;4.9895,1.3676,0;4.9155,-.0447,0;4.6294,3.0618,0;5.6586,.6244,0;3.2213,-.4048,0;4.3204,2.1107,0;2.5528,-3.068,0;6.4018,1.2936,0;4.1723,-.7138,0;-.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;1.7731,-1.9861,0;3.8328,3.8463,0;3.2028,3.5253,0;3.5238,2.8953,0;5.4139,3.8583,0;4.4629,4.1673,0;5.0929,4.4884,0;4.6179,1.033,0;5.3611,1.7021,0;4.5809,.3269,0;5.2501,-.4163,0;5.1049,2.9073,0;5.9932,.2529,0;3.8313,2.0068,0;2.9781,-3.3309,0;6.8773,1.1391,0;

Duplicates CHEMBL110659_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.sdf

Formula	C₂₀H₃₀N₂O₃
MW	346.47
InChIKey	JISHLLQMYHDSFA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	2.9495
PSA	74.08
MR	99.7633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.33162
PM7_Total_Energy_ev	-4118.72028
PM7_Electronic_Energy_ev	-34657.03826
PM7_Dipole_Debye	0.31743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	441.47
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.677588396528095
OPENEYE_Name	(4~{b}~{S},9~{a}~{R},10~{Z})-10-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]imino-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-9~{a}-ol
SMILES	c1ccc2c(c1)C(=NOCC(CNC(C)C)O)C3(C2CCCCC3)O
Canonical_SMILES	O[C@H](CNC(C)C)CO/N=C1/c2ccccc2[C@H]2[C@]1(O)CCCCC2
InChI	1/C20H30N2O3/c1-14(2)21-12-15(23)13-25-22-19-17-9-6-5-8-16(17)18-10-4-3-7-11-20(18,19)24/h5-6,8-9,14-15,18,21,23-24H,3-4,7,10-13H2,1-2H3
InChI_3D	1S/C20H30N2O3/c1-14(2)21-12-15(23)13-25-22-19-17-9-6-5-8-16(17)18-10-4-3-7-11-20(18,19)24/h5-6,8-9,14-15,18,21,23-24H,3-4,7,10-13H2,1-2H3/b22-19-/t15-,18+,20-/m1/s1
AuxInfo	1/0/N:15,16,8,9,2,1,10,4,3,11,12,17,18,19,20,6,5,13,7,14,22,21,24,23,25/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;s15s16;s17s18;w7;s17s19;s14;s20;s18s21;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;s20;s22;s23;s24;/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;3.6783,3.3708,0;4.9384,4.0128,0;4.9895,1.3676,0;4.9155,-.0447,0;4.6294,3.0618,0;5.6586,.6244,0;3.2213,-.4048,0;4.3204,2.1107,0;2.5528,-3.068,0;6.4018,1.2936,0;4.1723,-.7138,0;-.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;1.7731,-1.9861,0;3.8328,3.8463,0;3.2028,3.5253,0;3.5238,2.8953,0;5.4139,3.8583,0;4.4629,4.1673,0;5.0929,4.4884,0;4.6179,1.033,0;5.3611,1.7021,0;4.5809,.3269,0;5.2501,-.4163,0;5.1049,2.9073,0;5.9932,.2529,0;3.8313,2.0068,0;2.9781,-3.3309,0;6.8773,1.1391,0;
Duplicates	CHEMBL110659_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p0.sdf