CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199997_p7 (2542998)

Formula C₂₅H₃₁N₂O₄

MW 423.53

InChIKey YLKAERPWMBNSBV-LMIPSYIFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.5443

PSA 73.4

MR 126.111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.70974

PM7_Total_Energy_ev -5035.44391

PM7_Electronic_Energy_ev -49406.8803

PM7_Dipole_Debye 12.33516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.021

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 400.08

PM7_COSMO_Volue_cubic_ang 538.59

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.021

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 7.7013132055749125

OPENEYE_Name ethyl-[2-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]anilino]-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH2+]CC)OC

Canonical_SMILES COc1ccc(c(c1)NC(=O)C[NH2+]CC)C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC

InChI 1/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/p+1/fC25H31N2O4/h26-27H/q+1

InChI_3D 1S/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/p+1

AuxInfo 1/1/N:21,15,19,20,22,23,25,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,27,26,28,30,31,29/E:(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s21;s9s17;s24s25;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:-.863,2.5107,0;0,1.0057,0;-1.7337,3.013,0;;-.8667,4.5158,0;1.736,-.0012,0;.0014,3.0135,0;.868,1.5138,0;.004,4.0135,0;1.7374,1.0057,0;-1.74,4.0181,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.8717,5.5126,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.338,7.5088,0;-2.6065,5.5178,0;.0012,-1.9973,0;1.7382,6.0116,0;3.4714,7.0097,0;.8706,4.5126,0;2.6048,6.5107,0;.0062,6.0135,0;2.6052,1.5109,0;-2.6062,4.5178,0;.8675,-1.4978,0;-.8621,2.0107,0;-.4338,1.2544,0;-2.1659,2.7615,0;-.4327,-.2506,0;-.8654,5.0158,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;4.0884,7.942,0;4.5875,7.0755,0;4.7713,7.7583,0;-2.1065,5.518,0;-3.1065,5.5176,0;-2.6067,6.0178,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.4887,6.4449,0;1.9878,5.5783,0;3.7209,6.5764,0;3.2219,7.443,0;1.3033,4.2621,0;2.3553,6.944,0;2.8543,6.0774,0;

Duplicates CHEMBL5199997_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.sdf

Formula	C₂₅H₃₁N₂O₄
MW	423.53
InChIKey	YLKAERPWMBNSBV-LMIPSYIFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.5443
PSA	73.4
MR	126.111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.70974
PM7_Total_Energy_ev	-5035.44391
PM7_Electronic_Energy_ev	-49406.8803
PM7_Dipole_Debye	12.33516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.021
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	400.08
PM7_COSMO_Volue_cubic_ang	538.59
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.021
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	7.7013132055749125
OPENEYE_Name	ethyl-[2-[5-methoxy-2-[1-(5-methoxy-2,2-dimethyl-chromen-8-yl)vinyl]anilino]-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1C(=C)c2ccc(c3c2OC(C=C3)(C)C)OC)NC(=O)C[NH2+]CC)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)C[NH2+]CC)C(=C)c1ccc(c2c1OC(C)(C)C=C2)OC
InChI	1/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/p+1/fC25H31N2O4/h26-27H/q+1
InChI_3D	1S/C25H30N2O4/c1-7-26-15-23(28)27-21-14-17(29-5)8-9-18(21)16(2)19-10-11-22(30-6)20-12-13-25(3,4)31-24(19)20/h8-14,26H,2,7,15H2,1,3-6H3,(H,27,28)/p+1
AuxInfo	1/1/N:21,15,19,20,22,23,25,3,1,2,4,13,14,5,24,16,11,7,8,6,9,12,17,10,18,27,26,28,30,31,29/E:(3,4)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s6;d13;;s7s8d15;;s14;s18;s18;;;;s17;s21;s9s17;s24s25;d17;s10s18;s11s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:-.863,2.5107,0;0,1.0057,0;-1.7337,3.013,0;;-.8667,4.5158,0;1.736,-.0012,0;.0014,3.0135,0;.868,1.5138,0;.004,4.0135,0;1.7374,1.0057,0;-1.74,4.0181,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7335,3.0141,0;.8676,2.5138,0;.8717,5.5126,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;4.338,7.5088,0;-2.6065,5.5178,0;.0012,-1.9973,0;1.7382,6.0116,0;3.4714,7.0097,0;.8706,4.5126,0;2.6048,6.5107,0;.0062,6.0135,0;2.6052,1.5109,0;-2.6062,4.5178,0;.8675,-1.4978,0;-.8621,2.0107,0;-.4338,1.2544,0;-2.1659,2.7615,0;-.4327,-.2506,0;-.8654,5.0158,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1666,2.7643,0;1.7333,3.5141,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;4.0884,7.942,0;4.5875,7.0755,0;4.7713,7.7583,0;-2.1065,5.518,0;-3.1065,5.5176,0;-2.6067,6.0178,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;1.4887,6.4449,0;1.9878,5.5783,0;3.7209,6.5764,0;3.2219,7.443,0;1.3033,4.2621,0;2.3553,6.944,0;2.8543,6.0774,0;
Duplicates	CHEMBL5199997_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199997_p7.sdf