CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108472_s0_p7 (9068)

Formula C₂₂H₃₅N₂O₄

MW 391.53

InChIKey VNLYTSDSKZOHNF-CNLRGMQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 1.549

PSA 87.89

MR 111.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.4954

PM7_Total_Energy_ev -4720.57696

PM7_Electronic_Energy_ev -45513.9898

PM7_Dipole_Debye 12.77099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.986

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 392.3

PM7_COSMO_Volue_cubic_ang 506.7

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 11.986

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -7.7385

PM7_Electronigativity_ev 7.7385

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 7.049368128310771

OPENEYE_Name [(2~{R})-3-[(~{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-2-hydroxy-propyl]-isopropyl-ammonium

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

Canonical_SMILES OCCO[C@]12CCCCC[C@H]2c2c(/C/1=N/OC[C@@H](C[NH2+]C(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/p+1/fC22H35N2O4/h23H/q+1

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/p+1/b24-21-/t17-,20+,22+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.3982,3.1758,0;6.06,4.6621,0;5.2428,2.5807,0;5.6811,.044,0;4.8548,-.5193,0;3.7565,1.2425,0;6.7291,3.919,0;4.4997,1.9116,0;3.2213,-.4048,0;5.986,3.2499,0;6.5073,.6073,0;5.1688,1.1685,0;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;7.0267,2.8413,0;7.7698,3.5104,0;7.7328,2.8043,0;5.6884,4.3276,0;6.4316,4.9967,0;5.7254,5.0337,0;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;3.422,1.614,0;4.0911,.8709,0;7.1007,4.2536,0;4.1651,2.2832,0;5.6514,3.6214,0;6.9578,.3904,0;5.6579,1.2724,0;6.3205,2.8783,0;

Duplicates CHEMBL108472_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.sdf

Formula	C₂₂H₃₅N₂O₄
MW	391.53
InChIKey	VNLYTSDSKZOHNF-CNLRGMQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	1.549
PSA	87.89
MR	111.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.4954
PM7_Total_Energy_ev	-4720.57696
PM7_Electronic_Energy_ev	-45513.9898
PM7_Dipole_Debye	12.77099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.986
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	392.3
PM7_COSMO_Volue_cubic_ang	506.7
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	11.986
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-7.7385
PM7_Electronigativity_ev	7.7385
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	7.049368128310771
OPENEYE_Name	[(2~{R})-3-[(~{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-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1ccc2c(c1)C(=NOCC(C[NH2+]C(C)C)O)C3(C2CCCCC3)OCCO
Canonical_SMILES	OCCO[C@]12CCCCC[C@H]2c2c(/C/1=N/OC[C@@H](C[NH2+]C(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/p+1/fC22H35N2O4/h23H/q+1
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/p+1/b24-21-/t17-,20+,22+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.3982,3.1758,0;6.06,4.6621,0;5.2428,2.5807,0;5.6811,.044,0;4.8548,-.5193,0;3.7565,1.2425,0;6.7291,3.919,0;4.4997,1.9116,0;3.2213,-.4048,0;5.986,3.2499,0;6.5073,.6073,0;5.1688,1.1685,0;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;7.0267,2.8413,0;7.7698,3.5104,0;7.7328,2.8043,0;5.6884,4.3276,0;6.4316,4.9967,0;5.7254,5.0337,0;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;3.422,1.614,0;4.0911,.8709,0;7.1007,4.2536,0;4.1651,2.2832,0;5.6514,3.6214,0;6.9578,.3904,0;5.6579,1.2724,0;6.3205,2.8783,0;
Duplicates	CHEMBL108472_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108472_s0_p7.sdf