CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195861_p7 (2538600)

Formula C₃₆H₃₇N₂O₅

MW 577.7

InChIKey WQKDTQSNNKOERY-SIUHQLIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 5.3604

PSA 69.51

MR 173.656

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.14375

PM7_Total_Energy_ev -6762.04834

PM7_Electronic_Energy_ev -67879.59738

PM7_Dipole_Debye 29.61166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 584.67

PM7_COSMO_Volue_cubic_ang 713.71

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 6.471

PM7_Global_Hardness_ev 3.2355

PM7_Global_Softness_ev 0.3090712409210323

PM7_Chemical_Potential_ev -7.3035

PM7_Electronigativity_ev 7.3035

PM7_Back_Donation_Energy_ev -0.808875

PM7_Electrophilicity_ev 8.243101877607788

OPENEYE_Name (4,5-dibenzyloxy-9-oxo-10~{H}-anthracen-2-yl)methyl 2-(4-methylpiperazin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)COc2cccc3c2Cc4c(cc(cc4OCc5ccccc5)COC(=O)C[NH+]6CCN(CC6)C)C3=O

Canonical_SMILES CN1CC[NH+](CC1)CC(=O)OCc1cc(OCc2ccccc2)c2c(c1)C(=O)c1c(C2)c(ccc1)OCc1ccccc1

InChI 1/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3/p+1/fC36H37N2O5/h38H/q+1

InChI_3D 1S/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3/p+1

AuxInfo 1/1/N:32,1,2,3,4,5,6,7,9,10,11,12,8,13,28,29,30,31,14,15,27,36,33,34,35,20,21,22,16,18,19,17,23,24,26,25,37,38,40,39,41,42,43/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;d16;s17;d9s10;d11s12;s14d15;d13s18;s15d19;s16s17;;s18s19;;;s28;s29;;s20;s21;s22;s26;s28s29s32;s30s31s36;d25;d26;s23s33;s24s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:-9.0015,11.8737,0;.7979,8.3473,0;-8.0177,12.053,0;-9.3435,10.9339,0;.1538,9.1122,0;.463,7.405,0;-8.0839,6.7392,0;-7.4363,5.9765,0;-7.3693,11.2849,0;-8.6951,10.1658,0;-.8353,8.9331,0;-.5261,7.2259,0;-7.7427,7.6851,0;-4.1693,4.7944,0;-2.8357,5.9183,0;-6.4498,6.1498,0;-4.8162,5.5603,0;-6.1098,7.0962,0;-4.4745,6.5087,0;-7.7047,10.3374,0;-1.1803,7.989,0;-3.1773,4.9699,0;-6.754,7.8684,0;-3.4859,6.6913,0;-5.8038,5.3865,0;-.9043,3.6158,0;-5.1239,7.2793,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-7.0597,9.5732,0;-2.1643,7.8108,0;-2.5331,4.2051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-6.1439,4.4461,0;-.5641,4.5562,0;-6.4147,8.8091,0;-3.1482,7.6325,0;-1.8888,3.4403,0;-9.324,12.2557,0;1.2899,8.4364,0;-7.8487,12.5236,0;-9.8358,10.8464,0;.3233,9.5826,0;.7867,7.024,0;-8.5759,6.6502,0;-7.6061,5.5062,0;-6.8774,11.3746,0;-8.8662,9.696,0;-1.1573,9.3156,0;-.6935,6.7547,0;-8.0663,8.0663,0;-4.3394,4.3243,0;-2.3435,6.0063,0;-5.298,7.7479,0;-4.692,7.5312,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-6.6776,9.8957,0;-7.4418,9.2507,0;-2.2534,8.3028,0;-2.0751,7.3188,0;-2.1507,4.5272,0;-2.9155,3.8829,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5195861_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.sdf

Formula	C₃₆H₃₇N₂O₅
MW	577.7
InChIKey	WQKDTQSNNKOERY-SIUHQLIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	5.3604
PSA	69.51
MR	173.656
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.14375
PM7_Total_Energy_ev	-6762.04834
PM7_Electronic_Energy_ev	-67879.59738
PM7_Dipole_Debye	29.61166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	584.67
PM7_COSMO_Volue_cubic_ang	713.71
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	6.471
PM7_Global_Hardness_ev	3.2355
PM7_Global_Softness_ev	0.3090712409210323
PM7_Chemical_Potential_ev	-7.3035
PM7_Electronigativity_ev	7.3035
PM7_Back_Donation_Energy_ev	-0.808875
PM7_Electrophilicity_ev	8.243101877607788
OPENEYE_Name	(4,5-dibenzyloxy-9-oxo-10~{H}-anthracen-2-yl)methyl 2-(4-methylpiperazin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)COc2cccc3c2Cc4c(cc(cc4OCc5ccccc5)COC(=O)C[NH+]6CCN(CC6)C)C3=O
Canonical_SMILES	CN1CC[NH+](CC1)CC(=O)OCc1cc(OCc2ccccc2)c2c(c1)C(=O)c1c(C2)c(ccc1)OCc1ccccc1
InChI	1/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3/p+1/fC36H37N2O5/h38H/q+1
InChI_3D	1S/C36H36N2O5/c1-37-15-17-38(18-16-37)22-35(39)43-25-28-19-32-31(34(20-28)42-24-27-11-6-3-7-12-27)21-30-29(36(32)40)13-8-14-33(30)41-23-26-9-4-2-5-10-26/h2-14,19-20H,15-18,21-25H2,1H3/p+1
AuxInfo	1/1/N:32,1,2,3,4,5,6,7,9,10,11,12,8,13,28,29,30,31,14,15,27,36,33,34,35,20,21,22,16,18,19,17,23,24,26,25,37,38,40,39,41,42,43/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;s8;d14;d16;s17;d9s10;d11s12;s14d15;d13s18;s15d19;s16s17;;s18s19;;;s28;s29;;s20;s21;s22;s26;s28s29s32;s30s31s36;d25;d26;s23s33;s24s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:-9.0015,11.8737,0;.7979,8.3473,0;-8.0177,12.053,0;-9.3435,10.9339,0;.1538,9.1122,0;.463,7.405,0;-8.0839,6.7392,0;-7.4363,5.9765,0;-7.3693,11.2849,0;-8.6951,10.1658,0;-.8353,8.9331,0;-.5261,7.2259,0;-7.7427,7.6851,0;-4.1693,4.7944,0;-2.8357,5.9183,0;-6.4498,6.1498,0;-4.8162,5.5603,0;-6.1098,7.0962,0;-4.4745,6.5087,0;-7.7047,10.3374,0;-1.1803,7.989,0;-3.1773,4.9699,0;-6.754,7.8684,0;-3.4859,6.6913,0;-5.8038,5.3865,0;-.9043,3.6158,0;-5.1239,7.2793,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-7.0597,9.5732,0;-2.1643,7.8108,0;-2.5331,4.2051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-6.1439,4.4461,0;-.5641,4.5562,0;-6.4147,8.8091,0;-3.1482,7.6325,0;-1.8888,3.4403,0;-9.324,12.2557,0;1.2899,8.4364,0;-7.8487,12.5236,0;-9.8358,10.8464,0;.3233,9.5826,0;.7867,7.024,0;-8.5759,6.6502,0;-7.6061,5.5062,0;-6.8774,11.3746,0;-8.8662,9.696,0;-1.1573,9.3156,0;-.6935,6.7547,0;-8.0663,8.0663,0;-4.3394,4.3243,0;-2.3435,6.0063,0;-5.298,7.7479,0;-4.692,7.5312,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-6.6776,9.8957,0;-7.4418,9.2507,0;-2.2534,8.3028,0;-2.0751,7.3188,0;-2.1507,4.5272,0;-2.9155,3.8829,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5195861_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195861_p7.sdf