CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195416_p7 (2538134)

Formula C₂₁H₂₇N₂O₃

MW 355.46

InChIKey USIJOWDRRISYGX-PXOOEVFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.6019

PSA 78.02

MR 109.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.71883

PM7_Total_Energy_ev -4195.97925

PM7_Electronic_Energy_ev -33457.73222

PM7_Dipole_Debye 17.9366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 387.56

PM7_COSMO_Volue_cubic_ang 441.23

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.4625

PM7_Electronigativity_ev 7.4625

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 7.343914842410656

OPENEYE_Name 4-(hydroxymethyl)-5-[(~{E})-2-[3-hydroxy-4-(piperidin-1-ium-1-ylmethyl)phenyl]vinyl]-2-methyl-pyridin-3-ol

SMILES c1cc(c(cc1C=Cc2cnc(c(c2CO)O)C)O)C[NH+]3CCCCC3

Canonical_SMILES OCc1c(/C=C/c2ccc(c(c2)O)C[NH+]2CCCCC2)cnc(c1O)C

InChI 1/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/p+1/fC21H27N2O3/h23H/q+1

InChI_3D 1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/p+1/b7-5+

AuxInfo 1/1/N:19,14,15,16,12,1,13,2,17,18,3,4,20,21,11,5,6,7,8,9,10,22,23,26,24,25/E:(3,4)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;s10;s5;s6w12;;s14;s14;s15;s16;s11;s7;s8;s4d11;s17s18s20;s9;s10;s21;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s23;/rC:-4.3323,.4912,0;-5.1998,-.0063,0;-3.4648,-1.0115,0;-.8675,1.5027,0;-3.4648,-.0063,0;-.8675,.4975,0;-5.1998,-1.0115,0;;-4.3323,-1.5192,0;.8675,.4975,0;.8675,1.5027,0;-2.5995,.495,0;-1.7328,-.0038,0;-8.2749,-4.2679,0;-7.2894,-4.0981,0;-8.9192,-3.5031,0;-6.9447,-3.1539,0;-8.5745,-2.5588,0;1.735,2.0001,0;-6.0673,-1.5089,0;0,-1,0;0,2.0104,0;-7.5855,-2.3794,0;-4.3323,-2.5192,0;1.7328,-.0038,0;0,-2,0;-4.3323,.9912,0;-5.6325,.2444,0;-3.0311,-1.2602,0;-1.3012,1.7514,0;-2.6003,.995,0;-1.7321,-.5038,0;-8.7079,-4.5179,0;-8.1048,-4.7381,0;-7.2909,-4.5981,0;-6.7972,-4.1859,0;-9.3522,-3.2531,0;-9.2402,-3.8864,0;-6.5124,-3.4051,0;-6.6214,-2.7724,0;-8.5759,-2.0588,0;-9.067,-2.4725,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-6.3161,-1.0752,0;-5.8186,-1.9427,0;.5,-1,0;-.5,-1,0;-4.7654,-2.7692,0;2.1662,.2456,0;.433,-2.25,0;-7.7569,-1.9098,0;

Duplicates CHEMBL5195416_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.sdf

Formula	C₂₁H₂₇N₂O₃
MW	355.46
InChIKey	USIJOWDRRISYGX-PXOOEVFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.6019
PSA	78.02
MR	109.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.71883
PM7_Total_Energy_ev	-4195.97925
PM7_Electronic_Energy_ev	-33457.73222
PM7_Dipole_Debye	17.9366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	387.56
PM7_COSMO_Volue_cubic_ang	441.23
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.4625
PM7_Electronigativity_ev	7.4625
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	7.343914842410656
OPENEYE_Name	4-(hydroxymethyl)-5-[(~{E})-2-[3-hydroxy-4-(piperidin-1-ium-1-ylmethyl)phenyl]vinyl]-2-methyl-pyridin-3-ol
SMILES	c1cc(c(cc1C=Cc2cnc(c(c2CO)O)C)O)C[NH+]3CCCCC3
Canonical_SMILES	OCc1c(/C=C/c2ccc(c(c2)O)C[NH+]2CCCCC2)cnc(c1O)C
InChI	1/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/p+1/fC21H27N2O3/h23H/q+1
InChI_3D	1S/C21H26N2O3/c1-15-21(26)19(14-24)17(12-22-15)7-5-16-6-8-18(20(25)11-16)13-23-9-3-2-4-10-23/h5-8,11-12,24-26H,2-4,9-10,13-14H2,1H3/p+1/b7-5+
AuxInfo	1/1/N:19,14,15,16,12,1,13,2,17,18,3,4,20,21,11,5,6,7,8,9,10,22,23,26,24,25/E:(3,4)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;s10;s5;s6w12;;s14;s14;s15;s16;s11;s7;s8;s4d11;s17s18s20;s9;s10;s21;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s23;/rC:-4.3323,.4912,0;-5.1998,-.0063,0;-3.4648,-1.0115,0;-.8675,1.5027,0;-3.4648,-.0063,0;-.8675,.4975,0;-5.1998,-1.0115,0;;-4.3323,-1.5192,0;.8675,.4975,0;.8675,1.5027,0;-2.5995,.495,0;-1.7328,-.0038,0;-8.2749,-4.2679,0;-7.2894,-4.0981,0;-8.9192,-3.5031,0;-6.9447,-3.1539,0;-8.5745,-2.5588,0;1.735,2.0001,0;-6.0673,-1.5089,0;0,-1,0;0,2.0104,0;-7.5855,-2.3794,0;-4.3323,-2.5192,0;1.7328,-.0038,0;0,-2,0;-4.3323,.9912,0;-5.6325,.2444,0;-3.0311,-1.2602,0;-1.3012,1.7514,0;-2.6003,.995,0;-1.7321,-.5038,0;-8.7079,-4.5179,0;-8.1048,-4.7381,0;-7.2909,-4.5981,0;-6.7972,-4.1859,0;-9.3522,-3.2531,0;-9.2402,-3.8864,0;-6.5124,-3.4051,0;-6.6214,-2.7724,0;-8.5759,-2.0588,0;-9.067,-2.4725,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-6.3161,-1.0752,0;-5.8186,-1.9427,0;.5,-1,0;-.5,-1,0;-4.7654,-2.7692,0;2.1662,.2456,0;.433,-2.25,0;-7.7569,-1.9098,0;
Duplicates	CHEMBL5195416_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195416_p7.sdf