CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194620_p7 (2537248)

Formula C₃₉H₄₀N₃O₄

MW 614.76

InChIKey YRQDKERWIQWQRB-FSICKBDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 7.8995

PSA 93.71

MR 185.567

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.19594

PM7_Total_Energy_ev -7062.72412

PM7_Electronic_Energy_ev -70865.4938

PM7_Dipole_Debye 9.55709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -3.978

PM7_COSMO_Area_square_ang 628.54

PM7_COSMO_Volue_cubic_ang 748.95

PM7_Electron_Affinity_ev 3.978

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -7.4895

PM7_Electronigativity_ev 7.4895

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 7.986987078171722

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[4-[1-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]piperidin-1-ium-4-yl]phenyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)C3CC[NH+](CC3)Cc4c(c5c(o4)-c6ccc7c(c6C(=O)C5=O)CCCC7(C)C)C

Canonical_SMILES O=C(Nc1ccc(cc1)[C@@H]1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1

InChI 1/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/p+1/fC39H40N3O4/h41-42H/q+1

InChI_3D 1S/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/p+1/b15-8+

AuxInfo 1/1/N:36,37,38,28,1,3,27,24,5,6,7,8,2,4,25,30,31,29,9,32,33,10,39,18,14,15,34,19,17,11,16,21,26,13,12,23,22,20,35,40,42,41,45,44,43,46/E:(2,3)(9,10)(11,12)(16,17)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s5d6;s4;s12d16;s13;s7d8;s11d13;d18;s12;s13s22;s14;w24;s25;s17;s27;s28;;;s30;s31;s15s30s31;s16s29;s18;s35;s35;s21;d9s10;s32s33s39;s19s26;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s41;/rC:-.8675,.4975,0;6.1511,-9.3674,0;;5.803,-10.3102,0;6.0712,-1.5178,0;6.9408,-.0165,0;5.2014,-1.0139,0;6.071,.4874,0;-.8675,1.5027,0;.8675,1.5027,0;7.1415,-9.1979,0;7.7862,-9.9755,0;8.4851,-8.0838,0;.8675,.4975,0;6.9365,-1.0165,0;6.4401,-11.0809,0;7.4317,-10.9136,0;8.8416,-7.141,0;5.1969,-.0088,0;7.4896,-8.2544,0;8.1906,-6.365,0;8.78,-9.8111,0;9.1298,-8.8614,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.0779,-11.6841,0;7.7227,-12.6248,0;6.7313,-12.7934,0;9.436,-2.065,0;7.8054,-2.6576,0;9.7794,-3.0097,0;8.1487,-3.6023,0;8.4508,-1.8937,0;6.0952,-12.0212,0;9.8274,-6.9735,0;5.2315,-11.5172,0;4.9611,-13.3541,0;8.5349,-5.4262,0;0,2.0104,0;9.1375,-3.7832,0;4.3316,.4925,0;9.4172,-10.5818,0;10.1155,-8.6926,0;3.4634,-1.0063,0;7.195,-6.5356,0;-1.3001,.2469,0;5.8316,-8.9828,0;0,-.5,0;5.3101,-10.3941,0;6.0712,-2.0178,0;7.3746,.2323,0;4.7687,-1.2646,0;6.0732,.9874,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.5089,-11.9376,0;8.4009,-11.3024,0;7.7187,-13.1248,0;8.2142,-12.7166,0;6.2963,-13.0399,0;6.899,-13.2645,0;9.4353,-1.565,0;9.9284,-1.9779,0;7.372,-2.907,0;7.4849,-2.2738,0;10.212,-2.7591,0;10.1021,-3.3916,0;8.1465,-4.1023,0;7.6561,-3.688,0;8.6216,-1.4238,0;9.9112,-7.4664,0;9.7437,-6.4806,0;10.3204,-6.8898,0;5.4836,-11.0853,0;4.9795,-11.949,0;4.7997,-11.2651,0;4.5803,-13.03,0;5.342,-13.6781,0;4.6371,-13.7349,0;8.0655,-5.254,0;9.0043,-5.5983,0;4.3323,.9925,0;9.5708,-4.0325,0;

Duplicates CHEMBL5194620_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.sdf

Formula	C₃₉H₄₀N₃O₄
MW	614.76
InChIKey	YRQDKERWIQWQRB-FSICKBDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	7.8995
PSA	93.71
MR	185.567
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.19594
PM7_Total_Energy_ev	-7062.72412
PM7_Electronic_Energy_ev	-70865.4938
PM7_Dipole_Debye	9.55709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-3.978
PM7_COSMO_Area_square_ang	628.54
PM7_COSMO_Volue_cubic_ang	748.95
PM7_Electron_Affinity_ev	3.978
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-7.4895
PM7_Electronigativity_ev	7.4895
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	7.986987078171722
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[4-[1-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]piperidin-1-ium-4-yl]phenyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)Nc2ccc(cc2)C3CC[NH+](CC3)Cc4c(c5c(o4)-c6ccc7c(c6C(=O)C5=O)CCCC7(C)C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)[C@@H]1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1
InChI	1/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/p+1/fC39H40N3O4/h41-42H/q+1
InChI_3D	1S/C39H39N3O4/c1-24-32(46-38-30-13-14-31-29(7-4-18-39(31,2)3)35(30)37(45)36(44)34(24)38)23-42-20-16-27(17-21-42)26-9-11-28(12-10-26)41-33(43)15-8-25-6-5-19-40-22-25/h5-6,8-15,19,22,27H,4,7,16-18,20-21,23H2,1-3H3,(H,41,43)/p+1/b15-8+
AuxInfo	1/1/N:36,37,38,28,1,3,27,24,5,6,7,8,2,4,25,30,31,29,9,32,33,10,39,18,14,15,34,19,17,11,16,21,26,13,12,23,22,20,35,40,42,41,45,44,43,46/E:(2,3)(9,10)(11,12)(16,17)(20,21)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s5d6;s4;s12d16;s13;s7d8;s11d13;d18;s12;s13s22;s14;w24;s25;s17;s27;s28;;;s30;s31;s15s30s31;s16s29;s18;s35;s35;s21;d9s10;s32s33s39;s19s26;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s42;s41;/rC:-.8675,.4975,0;6.1511,-9.3674,0;;5.803,-10.3102,0;6.0712,-1.5178,0;6.9408,-.0165,0;5.2014,-1.0139,0;6.071,.4874,0;-.8675,1.5027,0;.8675,1.5027,0;7.1415,-9.1979,0;7.7862,-9.9755,0;8.4851,-8.0838,0;.8675,.4975,0;6.9365,-1.0165,0;6.4401,-11.0809,0;7.4317,-10.9136,0;8.8416,-7.141,0;5.1969,-.0088,0;7.4896,-8.2544,0;8.1906,-6.365,0;8.78,-9.8111,0;9.1298,-8.8614,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.0779,-11.6841,0;7.7227,-12.6248,0;6.7313,-12.7934,0;9.436,-2.065,0;7.8054,-2.6576,0;9.7794,-3.0097,0;8.1487,-3.6023,0;8.4508,-1.8937,0;6.0952,-12.0212,0;9.8274,-6.9735,0;5.2315,-11.5172,0;4.9611,-13.3541,0;8.5349,-5.4262,0;0,2.0104,0;9.1375,-3.7832,0;4.3316,.4925,0;9.4172,-10.5818,0;10.1155,-8.6926,0;3.4634,-1.0063,0;7.195,-6.5356,0;-1.3001,.2469,0;5.8316,-8.9828,0;0,-.5,0;5.3101,-10.3941,0;6.0712,-2.0178,0;7.3746,.2323,0;4.7687,-1.2646,0;6.0732,.9874,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.5089,-11.9376,0;8.4009,-11.3024,0;7.7187,-13.1248,0;8.2142,-12.7166,0;6.2963,-13.0399,0;6.899,-13.2645,0;9.4353,-1.565,0;9.9284,-1.9779,0;7.372,-2.907,0;7.4849,-2.2738,0;10.212,-2.7591,0;10.1021,-3.3916,0;8.1465,-4.1023,0;7.6561,-3.688,0;8.6216,-1.4238,0;9.9112,-7.4664,0;9.7437,-6.4806,0;10.3204,-6.8898,0;5.4836,-11.0853,0;4.9795,-11.949,0;4.7997,-11.2651,0;4.5803,-13.03,0;5.342,-13.6781,0;4.6371,-13.7349,0;8.0655,-5.254,0;9.0043,-5.5983,0;4.3323,.9925,0;9.5708,-4.0325,0;
Duplicates	CHEMBL5194620_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194620_p7.sdf