CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187252_s0_t1 (2529148)

Formula C₃₄H₂₅N₄O₅

MW 569.6

InChIKey MHDKFROTHLZBER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.73

logP 4.9218

PSA 114.92

MR 157.889

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.41113

PM7_Total_Energy_ev -6722.9595

PM7_Electronic_Energy_ev -69028.11851

PM7_Dipole_Debye 16.18958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev -6.1

PM7_COSMO_Area_square_ang 528.98

PM7_COSMO_Volue_cubic_ang 649.45

PM7_Electron_Affinity_ev 6.1

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 4.548

PM7_Global_Hardness_ev 2.274

PM7_Global_Softness_ev 0.4397537379067722

PM7_Chemical_Potential_ev -8.374

PM7_Electronigativity_ev 8.374

PM7_Back_Donation_Energy_ev -0.5685

PM7_Electrophilicity_ev 15.418618293755497

OPENEYE_Name (3~{Z})-3-[4-[(~{N}-(1,4-dioxo-2-naphthyl)-4-methyl-anilino)methyl]triazol-1-ium-1-ylidene]-2,2-dimethyl-benzo[g]benzofuran-4,5-dione

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)C(=[N+]4C=C(N=N4)CN(c5ccc(cc5)C)C6=CC(=O)c7ccccc7C6=O)C(O3)(C)C

Canonical_SMILES Cc1ccc(cc1)N(C1=CC(=O)c2c(C1=O)cccc2)Cc1nn/n(=C2/C3=C(OC2(C)C)c2c(C(=O)C3=O)cccc2)/c1

InChI 1/C34H25N4O5/c1-19-12-14-21(15-13-19)37(26-16-27(39)22-8-4-5-9-23(22)29(26)40)17-20-18-38(36-35-20)33-28-31(42)30(41)24-10-6-7-11-25(24)32(28)43-34(33,2)3/h4-16,18H,17H2,1-3H3/q+1

InChI_3D 1S/C34H25N4O5/c1-19-12-14-21(15-13-19)37(26-16-27(39)22-8-4-5-9-23(22)29(26)40)17-20-18-38(36-35-20)33-28-31(42)30(41)24-10-6-7-11-25(24)32(28)43-34(33,2)3/h4-16,18H,17H2,1-3H3/b38-33-

AuxInfo 1/0/N:31,32,33,3,4,2,1,7,8,6,5,9,10,11,12,19,34,20,17,28,18,15,16,14,13,26,22,25,23,24,27,21,29,30,35,36,38,37,39,40,41,42,43/E:(2,3)(12,13)(14,15)/CRV:38+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7;d8s15;s9d10;s11d12;;;s13;s15s19;s16;s14;d21;d19s23;s24s25;d20;s25;s29;s17;s30;s30;s28;s28;d35;s20w29s36;s18s26s34;d22;d23;d24;d27;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:-.749,5.5753,0;-1.7316,5.3615,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;-.0682,4.8352,0;-2.0334,4.4076,0;-4.8581,-2.1443,0;-3.6733,-.519,0;-.3409,-5.9026,0;1.245,-5.199,0;-.7486,-4.9838,0;.8374,-4.2802,0;-.3799,3.8792,0;-1.3622,3.6641,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;.6538,-6.0056,0;-.1615,-4.1679,0;-2.4569,-3.2759,0;;.2994,3.1414,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.6654,2.7111,0;-.0107,2.1821,0;-1.8656,-2.4625,0;-.9905,1.9666,0;.3065,-.9518,0;.8058,1.5908,0;1.6205,2.1846,0;1.0593,-6.9197,0;3.218,2.8991,0;2.1219,1.3194,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;-2.6425,2.4986,0;-1.2946,1.014,0;1.3073,3.1429,0;-.5981,6.052,0;-2.0685,5.731,0;-5.7634,-1.1785,0;-4.8777,.0384,0;.4203,4.9416,0;-2.522,4.3014,0;-5.1527,-2.5483,0;-3.3788,-.115,0;-.6348,-6.3072,0;1.7421,-5.2527,0;-1.2459,-4.9324,0;1.133,-3.8769,0;-2.2544,-3.733,0;-.4756,.1543,0;1.5164,-6.7169,0;.6023,-7.1224,0;1.2621,-7.3767,0;3.0139,3.3555,0;3.4222,2.4427,0;3.6745,3.1032,0;2.5545,1.5701,0;1.6893,1.0687,0;2.3726,.8868,0;.1218,-2.0545,0;-.6865,-1.4656,0;

Duplicates CHEMBL5187252_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.sdf

Formula	C₃₄H₂₅N₄O₅
MW	569.6
InChIKey	MHDKFROTHLZBER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.73
logP	4.9218
PSA	114.92
MR	157.889
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.41113
PM7_Total_Energy_ev	-6722.9595
PM7_Electronic_Energy_ev	-69028.11851
PM7_Dipole_Debye	16.18958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	-6.1
PM7_COSMO_Area_square_ang	528.98
PM7_COSMO_Volue_cubic_ang	649.45
PM7_Electron_Affinity_ev	6.1
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	4.548
PM7_Global_Hardness_ev	2.274
PM7_Global_Softness_ev	0.4397537379067722
PM7_Chemical_Potential_ev	-8.374
PM7_Electronigativity_ev	8.374
PM7_Back_Donation_Energy_ev	-0.5685
PM7_Electrophilicity_ev	15.418618293755497
OPENEYE_Name	(3~{Z})-3-[4-[(~{N}-(1,4-dioxo-2-naphthyl)-4-methyl-anilino)methyl]triazol-1-ium-1-ylidene]-2,2-dimethyl-benzo[g]benzofuran-4,5-dione
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)C(=[N+]4C=C(N=N4)CN(c5ccc(cc5)C)C6=CC(=O)c7ccccc7C6=O)C(O3)(C)C
Canonical_SMILES	Cc1ccc(cc1)N(C1=CC(=O)c2c(C1=O)cccc2)Cc1nn/n(=C2/C3=C(OC2(C)C)c2c(C(=O)C3=O)cccc2)/c1
InChI	1/C34H25N4O5/c1-19-12-14-21(15-13-19)37(26-16-27(39)22-8-4-5-9-23(22)29(26)40)17-20-18-38(36-35-20)33-28-31(42)30(41)24-10-6-7-11-25(24)32(28)43-34(33,2)3/h4-16,18H,17H2,1-3H3/q+1
InChI_3D	1S/C34H25N4O5/c1-19-12-14-21(15-13-19)37(26-16-27(39)22-8-4-5-9-23(22)29(26)40)17-20-18-38(36-35-20)33-28-31(42)30(41)24-10-6-7-11-25(24)32(28)43-34(33,2)3/h4-16,18H,17H2,1-3H3/b38-33-
AuxInfo	1/0/N:31,32,33,3,4,2,1,7,8,6,5,9,10,11,12,19,34,20,17,28,18,15,16,14,13,26,22,25,23,24,27,21,29,30,35,36,38,37,39,40,41,42,43/E:(2,3)(12,13)(14,15)/CRV:38+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7;d8s15;s9d10;s11d12;;;s13;s15s19;s16;s14;d21;d19s23;s24s25;d20;s25;s29;s17;s30;s30;s28;s28;d35;s20w29s36;s18s26s34;d22;d23;d24;d27;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;/rC:-.749,5.5753,0;-1.7316,5.3615,0;-5.2662,-1.2308,0;-4.6738,-.4181,0;-.0682,4.8352,0;-2.0334,4.4076,0;-4.8581,-2.1443,0;-3.6733,-.519,0;-.3409,-5.9026,0;1.245,-5.199,0;-.7486,-4.9838,0;.8374,-4.2802,0;-.3799,3.8792,0;-1.3622,3.6641,0;-3.8625,-2.2541,0;-3.2711,-1.4406,0;.6538,-6.0056,0;-.1615,-4.1679,0;-2.4569,-3.2759,0;;.2994,3.1414,0;-3.456,-3.1678,0;-2.2733,-1.5409,0;-1.6654,2.7111,0;-.0107,2.1821,0;-1.8656,-2.4625,0;-.9905,1.9666,0;.3065,-.9518,0;.8058,1.5908,0;1.6205,2.1846,0;1.0593,-6.9197,0;3.218,2.8991,0;2.1219,1.3194,0;-.2823,-1.76,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-4.0451,-3.9758,0;-1.6864,-.7313,0;-2.6425,2.4986,0;-1.2946,1.014,0;1.3073,3.1429,0;-.5981,6.052,0;-2.0685,5.731,0;-5.7634,-1.1785,0;-4.8777,.0384,0;.4203,4.9416,0;-2.522,4.3014,0;-5.1527,-2.5483,0;-3.3788,-.115,0;-.6348,-6.3072,0;1.7421,-5.2527,0;-1.2459,-4.9324,0;1.133,-3.8769,0;-2.2544,-3.733,0;-.4756,.1543,0;1.5164,-6.7169,0;.6023,-7.1224,0;1.2621,-7.3767,0;3.0139,3.3555,0;3.4222,2.4427,0;3.6745,3.1032,0;2.5545,1.5701,0;1.6893,1.0687,0;2.3726,.8868,0;.1218,-2.0545,0;-.6865,-1.4656,0;
Duplicates	CHEMBL5187252_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187252_s0_t1.sdf