CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110659_s0_p7 (11527)

Formula C₂₀H₃₁N₂O₃

MW 347.48

InChIKey JISHLLQMYHDSFA-WSDUBQPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 1.5324

PSA 78.66

MR 101.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.5477

PM7_Total_Energy_ev -4125.9766

PM7_Electronic_Energy_ev -35031.48202

PM7_Dipole_Debye 20.48751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.334

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 384.17

PM7_COSMO_Volue_cubic_ang 446.68

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.334

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -7.5835

PM7_Electronigativity_ev 7.5835

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 7.6669073790161315

OPENEYE_Name [(2~{R})-3-[(~{Z})-[(4~{b}~{S},9~{a}~{R})-9~{a}-hydroxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1ccc2c(c1)C(=NOCC(C[NH2+]C(C)C)O)C3(C2CCCCC3)O

Canonical_SMILES CC([NH2+]C[C@H](CO/N=C1/c2ccccc2[C@H]2[C@]1(O)CCCCC2)O)C

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/p+1/fC20H31N2O3/h21H/q+1

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/p+1/b22-19-/t15-,18+,20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.7639,-.987,0;7.2502,.3513,0;5.1688,1.1685,0;3.7565,1.2425,0;6.5071,-.3178,0;4.4997,1.9116,0;3.2213,-.4048,0;5.8379,.4253,0;2.5528,-3.068,0;5.2428,2.5807,0;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;1.7731,-1.9861,0;6.0985,-1.3585,0;5.4294,-.6154,0;5.3923,-1.3215,0;6.9156,.7229,0;7.5848,-.0203,0;7.6218,.6859,0;5.5404,1.503,0;4.7972,.8339,0;3.422,1.614,0;4.0911,.8709,0;6.8416,-.6894,0;4.1651,2.2832,0;6.2095,.7599,0;2.9781,-3.3309,0;5.1389,3.0698,0;5.4664,.0907,0;

Duplicates CHEMBL110659_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.sdf

Formula	C₂₀H₃₁N₂O₃
MW	347.48
InChIKey	JISHLLQMYHDSFA-WSDUBQPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	1.5324
PSA	78.66
MR	101.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.5477
PM7_Total_Energy_ev	-4125.9766
PM7_Electronic_Energy_ev	-35031.48202
PM7_Dipole_Debye	20.48751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.334
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	384.17
PM7_COSMO_Volue_cubic_ang	446.68
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.334
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-7.5835
PM7_Electronigativity_ev	7.5835
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	7.6669073790161315
OPENEYE_Name	[(2~{R})-3-[(~{Z})-[(4~{b}~{S},9~{a}~{R})-9~{a}-hydroxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc2c(c1)C(=NOCC(C[NH2+]C(C)C)O)C3(C2CCCCC3)O
Canonical_SMILES	CC([NH2+]C[C@H](CO/N=C1/c2ccccc2[C@H]2[C@]1(O)CCCCC2)O)C
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/p+1/fC20H31N2O3/h21H/q+1
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/p+1/b22-19-/t15-,18+,20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;5.7639,-.987,0;7.2502,.3513,0;5.1688,1.1685,0;3.7565,1.2425,0;6.5071,-.3178,0;4.4997,1.9116,0;3.2213,-.4048,0;5.8379,.4253,0;2.5528,-3.068,0;5.2428,2.5807,0;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;1.7731,-1.9861,0;6.0985,-1.3585,0;5.4294,-.6154,0;5.3923,-1.3215,0;6.9156,.7229,0;7.5848,-.0203,0;7.6218,.6859,0;5.5404,1.503,0;4.7972,.8339,0;3.422,1.614,0;4.0911,.8709,0;6.8416,-.6894,0;4.1651,2.2832,0;6.2095,.7599,0;2.9781,-3.3309,0;5.1389,3.0698,0;5.4664,.0907,0;
Duplicates	CHEMBL110659_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110659_s0_p7.sdf