CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188947_p7 (2530960)

Formula C₂₄H₃₁N₂O₃

MW 395.52

InChIKey KEMRSZTUJBXUKD-FYAMBLGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 5.0491

PSA 56.02

MR 121.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.1269

PM7_Total_Energy_ev -4618.73727

PM7_Electronic_Energy_ev -39447.75425

PM7_Dipole_Debye 23.74844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 430.22

PM7_COSMO_Volue_cubic_ang 492.45

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 7.34369896096602

OPENEYE_Name 2-(piperidin-1-ium-1-ylmethyl)-5-[(~{E})-2-(2,2,8-trimethyl-4~{H}-[1,3]dioxino[4,5-c]pyridin-5-yl)vinyl]phenol

SMILES c1cc(c(cc1C=Cc2cnc(c3c2COC(O3)(C)C)C)O)C[NH+]4CCCCC4

Canonical_SMILES Oc1cc(/C=C/c2cnc(c3c2COC(O3)(C)C)C)ccc1C[NH+]1CCCCC1

InChI 1/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/p+1/fC24H31N2O3/h26H/q+1

InChI_3D 1S/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/p+1/b9-7+

AuxInfo 1/1/N:21,22,23,15,16,17,12,1,13,2,18,19,3,4,24,14,11,5,6,8,7,10,9,20,25,26,29,28,27/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s6;s2;d7;s3d8;s9;s5;s6w12;s7;;s15;s15;s16;s17;;s11;s20;s20;s8;s4d11;s18s19s24;s9s20;s14s20;s10;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s26;/rC:-.8635,4.5148,0;-.8678,5.5148,0;.8717,4.5174,0;0,1.0057,0;.0019,4.0135,0;.8679,1.5135,0;1.7358,1.0057,0;.002,6.0187,0;1.7371,0,0;.8761,5.5225,0;.8679,-.4978,0;.0019,3.0135,0;.8679,2.5135,0;2.6012,1.5124,0;1.2784,10.3118,0;1.6254,9.3739,0;.2936,10.4859,0;.9812,8.6023,0;-.3506,9.7143,0;3.4748,.0022,0;.8673,-2.2478,0;4.4595,.1762,0;4.0724,-1.6426,0;-.0024,7.0186,0;;-.0101,8.7686,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7414,6.0238,0;-1.2961,4.2641,0;-1.3015,5.7635,0;1.3043,4.2667,0;-.4337,1.2544,0;-.4311,2.7635,0;1.3009,2.7635,0;2.2783,1.8942,0;2.922,1.8959,0;1.2777,10.8118,0;1.7705,10.4003,0;2.0574,9.6258,0;1.9481,8.992,0;-.1397,10.7353,0;.4644,10.9559,0;1.4153,8.3543,0;.8132,8.1314,0;-.784,9.465,0;-.6722,10.0972,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;4.3725,.6686,0;4.5465,-.3162,0;4.9519,.2632,0;4.5423,-1.4719,0;4.2431,-2.1126,0;3.6024,-1.8133,0;-.5024,7.0164,0;.4976,7.0208,0;1.7407,6.5238,0;-.5025,8.6816,0;

Duplicates CHEMBL5188947_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.sdf

Formula	C₂₄H₃₁N₂O₃
MW	395.52
InChIKey	KEMRSZTUJBXUKD-FYAMBLGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	5.0491
PSA	56.02
MR	121.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.1269
PM7_Total_Energy_ev	-4618.73727
PM7_Electronic_Energy_ev	-39447.75425
PM7_Dipole_Debye	23.74844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	430.22
PM7_COSMO_Volue_cubic_ang	492.45
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	7.34369896096602
OPENEYE_Name	2-(piperidin-1-ium-1-ylmethyl)-5-[(~{E})-2-(2,2,8-trimethyl-4~{H}-[1,3]dioxino[4,5-c]pyridin-5-yl)vinyl]phenol
SMILES	c1cc(c(cc1C=Cc2cnc(c3c2COC(O3)(C)C)C)O)C[NH+]4CCCCC4
Canonical_SMILES	Oc1cc(/C=C/c2cnc(c3c2COC(O3)(C)C)C)ccc1C[NH+]1CCCCC1
InChI	1/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/p+1/fC24H31N2O3/h26H/q+1
InChI_3D	1S/C24H30N2O3/c1-17-23-21(16-28-24(2,3)29-23)19(14-25-17)9-7-18-8-10-20(22(27)13-18)15-26-11-5-4-6-12-26/h7-10,13-14,27H,4-6,11-12,15-16H2,1-3H3/p+1/b9-7+
AuxInfo	1/1/N:21,22,23,15,16,17,12,1,13,2,18,19,3,4,24,14,11,5,6,8,7,10,9,20,25,26,29,28,27/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s6;s2;d7;s3d8;s9;s5;s6w12;s7;;s15;s15;s16;s17;;s11;s20;s20;s8;s4d11;s18s19s24;s9s20;s14s20;s10;s1;s2;s3;s4;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s26;/rC:-.8635,4.5148,0;-.8678,5.5148,0;.8717,4.5174,0;0,1.0057,0;.0019,4.0135,0;.8679,1.5135,0;1.7358,1.0057,0;.002,6.0187,0;1.7371,0,0;.8761,5.5225,0;.8679,-.4978,0;.0019,3.0135,0;.8679,2.5135,0;2.6012,1.5124,0;1.2784,10.3118,0;1.6254,9.3739,0;.2936,10.4859,0;.9812,8.6023,0;-.3506,9.7143,0;3.4748,.0022,0;.8673,-2.2478,0;4.4595,.1762,0;4.0724,-1.6426,0;-.0024,7.0186,0;;-.0101,8.7686,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7414,6.0238,0;-1.2961,4.2641,0;-1.3015,5.7635,0;1.3043,4.2667,0;-.4337,1.2544,0;-.4311,2.7635,0;1.3009,2.7635,0;2.2783,1.8942,0;2.922,1.8959,0;1.2777,10.8118,0;1.7705,10.4003,0;2.0574,9.6258,0;1.9481,8.992,0;-.1397,10.7353,0;.4644,10.9559,0;1.4153,8.3543,0;.8132,8.1314,0;-.784,9.465,0;-.6722,10.0972,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;4.3725,.6686,0;4.5465,-.3162,0;4.9519,.2632,0;4.5423,-1.4719,0;4.2431,-2.1126,0;3.6024,-1.8133,0;-.5024,7.0164,0;.4976,7.0208,0;1.7407,6.5238,0;-.5025,8.6816,0;
Duplicates	CHEMBL5188947_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188947_p7.sdf