CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195102_p7 (2537776)

Formula C₃₆H₃₆N₃O₄

MW 574.7

InChIKey OLOSQDBIWSANFJ-TXSIBVGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 5.627

PSA 105.88

MR 168.008

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.76585

PM7_Total_Energy_ev -6639.6737

PM7_Electronic_Energy_ev -70207.01474

PM7_Dipole_Debye 15.29761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.544

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 561.32

PM7_COSMO_Volue_cubic_ang 719.99

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.544

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 7.878396134630555

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

SMILES c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)C[NH2+]Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCc1ccc(cc1)C[NH2+]Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

InChI 1/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/p+1/fC36H36N3O4/h38-39H/q+1

InChI_3D 1S/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/p+1/b15-12+

AuxInfo 1/1/N:31,32,33,28,1,3,27,7,8,5,6,24,2,4,25,29,9,10,35,34,36,19,14,18,17,16,11,15,21,26,13,12,23,22,20,30,37,39,38,42,41,40,43/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s5d6;s7d8;s13;s11d13;d19;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s19;s30;s30;s17;s18;s21;d9s10;s26s34;s35s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s39;/rC:-.8675,.4975,0;13.8681,-6.05,0;;14.7367,-6.5556,0;6.0578,-1.5101,0;6.9275,-.0088,0;6.9276,-2.0139,0;7.7973,-.5126,0;-.8675,1.5027,0;.8675,1.5027,0;13.8722,-5.0452,0;14.7494,-4.5445,0;13.0068,-3.5295,0;.8675,.4975,0;15.6058,-6.0612,0;15.6122,-5.0556,0;6.0622,-.51,0;7.8018,-1.5178,0;12.1397,-3.0155,0;13.0029,-4.5395,0;11.263,-3.5228,0;14.7591,-3.5372,0;13.884,-3.0286,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;16.4827,-4.5521,0;17.348,-5.0645,0;17.3429,-6.07,0;16.4724,-6.5633,0;12.145,-2.0156,0;15.8268,-7.327,0;17.5894,-7.9105,0;5.1969,-.0088,0;8.6671,-2.019,0;10.3977,-3.0215,0;0,2.0104,0;4.3316,.4925,0;9.5324,-2.5203,0;15.6282,-3.0426,0;13.8879,-2.0287,0;3.4634,-1.0063,0;11.2591,-4.5329,0;-1.3001,.2469,0;13.4342,-6.2984,0;0,-.5,0;14.7342,-7.0556,0;5.6241,-1.7588,0;6.9275,.4912,0;6.9254,-2.5139,0;8.23,-.262,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;16.8068,-4.1714,0;16.1625,-4.1681,0;17.8398,-5.1547,0;17.5232,-4.5962,0;17.5106,-6.5411,0;17.8358,-5.9862,0;12.6449,-2.0182,0;11.645,-2.0129,0;12.1476,-1.5156,0;15.445,-7.0042,0;16.2087,-7.6498,0;15.504,-7.7088,0;17.2045,-8.2296,0;17.9743,-7.5913,0;17.9086,-8.2954,0;4.9463,-.4414,0;5.4475,.4239,0;8.4165,-2.4517,0;8.9177,-1.5864,0;10.6483,-2.5889,0;10.1471,-3.4542,0;4.3323,.9925,0;9.2818,-2.9529,0;9.783,-2.0876,0;

Duplicates CHEMBL5195102_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.sdf

Formula	C₃₆H₃₆N₃O₄
MW	574.7
InChIKey	OLOSQDBIWSANFJ-TXSIBVGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	5.627
PSA	105.88
MR	168.008
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.76585
PM7_Total_Energy_ev	-6639.6737
PM7_Electronic_Energy_ev	-70207.01474
PM7_Dipole_Debye	15.29761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.544
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	561.32
PM7_COSMO_Volue_cubic_ang	719.99
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.544
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	7.878396134630555
OPENEYE_Name	[4-[[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]methyl]phenyl]methyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]ammonium
SMILES	c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)C[NH2+]Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCc1ccc(cc1)C[NH2+]Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI	1/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/p+1/fC36H36N3O4/h38-39H/q+1
InChI_3D	1S/C36H35N3O4/c1-22-29(21-38-19-24-8-10-25(11-9-24)20-39-30(40)15-12-23-6-5-17-37-18-23)43-35-27-13-14-28-26(7-4-16-36(28,2)3)32(27)34(42)33(41)31(22)35/h5-6,8-15,17-18,38H,4,7,16,19-21H2,1-3H3,(H,39,40)/p+1/b15-12+
AuxInfo	1/1/N:31,32,33,28,1,3,27,7,8,5,6,24,2,4,25,29,9,10,35,34,36,19,14,18,17,16,11,15,21,26,13,12,23,22,20,30,37,39,38,42,41,40,43/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;s2;d11;;s3d10;s4;s12d15;s5d6;s7d8;s13;s11d13;d19;s12;s13s22;s14;w24;s25;s16;s27;s28;s15s29;s19;s30;s30;s17;s18;s21;d9s10;s26s34;s35s36;d22;d23;d26;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s25;s27;s27;s28;s28;s29;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;s39;s39;/rC:-.8675,.4975,0;13.8681,-6.05,0;;14.7367,-6.5556,0;6.0578,-1.5101,0;6.9275,-.0088,0;6.9276,-2.0139,0;7.7973,-.5126,0;-.8675,1.5027,0;.8675,1.5027,0;13.8722,-5.0452,0;14.7494,-4.5445,0;13.0068,-3.5295,0;.8675,.4975,0;15.6058,-6.0612,0;15.6122,-5.0556,0;6.0622,-.51,0;7.8018,-1.5178,0;12.1397,-3.0155,0;13.0029,-4.5395,0;11.263,-3.5228,0;14.7591,-3.5372,0;13.884,-3.0286,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;16.4827,-4.5521,0;17.348,-5.0645,0;17.3429,-6.07,0;16.4724,-6.5633,0;12.145,-2.0156,0;15.8268,-7.327,0;17.5894,-7.9105,0;5.1969,-.0088,0;8.6671,-2.019,0;10.3977,-3.0215,0;0,2.0104,0;4.3316,.4925,0;9.5324,-2.5203,0;15.6282,-3.0426,0;13.8879,-2.0287,0;3.4634,-1.0063,0;11.2591,-4.5329,0;-1.3001,.2469,0;13.4342,-6.2984,0;0,-.5,0;14.7342,-7.0556,0;5.6241,-1.7588,0;6.9275,.4912,0;6.9254,-2.5139,0;8.23,-.262,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;16.8068,-4.1714,0;16.1625,-4.1681,0;17.8398,-5.1547,0;17.5232,-4.5962,0;17.5106,-6.5411,0;17.8358,-5.9862,0;12.6449,-2.0182,0;11.645,-2.0129,0;12.1476,-1.5156,0;15.445,-7.0042,0;16.2087,-7.6498,0;15.504,-7.7088,0;17.2045,-8.2296,0;17.9743,-7.5913,0;17.9086,-8.2954,0;4.9463,-.4414,0;5.4475,.4239,0;8.4165,-2.4517,0;8.9177,-1.5864,0;10.6483,-2.5889,0;10.1471,-3.4542,0;4.3323,.9925,0;9.2818,-2.9529,0;9.783,-2.0876,0;
Duplicates	CHEMBL5195102_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195102_p7.sdf