CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102601 (2750)

Formula C₃₅H₃₆N₂O₁₃

MW 692.68

InChIKey FNCNHYTYWXYIAL-PTHYPZDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 15

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.58

logP 4.0947

PSA 201.14

MR 174.832

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.12941

PM7_Total_Energy_ev -8996.47734

PM7_Electronic_Energy_ev -97197.19214

PM7_Dipole_Debye 0.63831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 624.71

PM7_COSMO_Volue_cubic_ang 823.66

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.9026010088878214

OPENEYE_Name 2-[4-[[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]methyl]phenoxy]acetic acid

SMILES c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)NCCCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)Cc3ccc(cc3)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(cc1)CN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C

InChI 1/C35H36N2O13/c1-21(38)47-29-11-7-9-27(32(29)49-23(3)40)34(44)36-17-5-6-18-37(19-25-13-15-26(16-14-25)46-20-31(42)43)35(45)28-10-8-12-30(48-22(2)39)33(28)50-24(4)41/h7-16H,5-6,17-20H2,1-4H3,(H,36,44)(H,42,43)/f/h36,42H

InChI_3D 1S/C35H36N2O13/c1-21(38)47-29-11-7-9-27(32(29)49-23(3)40)34(44)36-17-5-6-18-37(19-25-13-15-26(16-14-25)46-20-31(42)43)35(45)28-10-8-12-30(48-22(2)39)33(28)50-24(4)41/h7-16H,5-6,17-20H2,1-4H3,(H,36,44)(H,42,43)

AuxInfo 1/1/N:26,27,28,29,32,33,1,2,3,4,7,8,5,6,9,10,34,35,30,31,21,22,23,24,13,14,11,12,15,16,25,17,18,19,20,36,37,40,41,42,43,44,45,38,39,50,46,47,48,49/E:(13,14)(15,16)(42,43)/F:26,27,28,29,32,33,1,2,3,4,7,8,5,6,9,10,34,35,30,31,21,22,23,24,13,14,11,12,15,16,25,17,18,19,20,36,37,40,41,42,43,45,44,38,39,50,46,47,48,49/E:(13,14)(15,16)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;s3;s4;s5d6;s9d10;d7;d8;d11s15;d12s16;s11;s12;;;;;;s21;s22;s23;s24;s13;s25;;s32;s32;s33;s19s34;s20s30s35;d19;d20;d21;d22;d23;d24;d25;s25;s15s21;s16s22;s17s23;s18s24;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;/rC:;-6.9199,.2348,0;-.8675,.4975,0;-6.9229,1.2348,0;-7.8119,6.4797,0;-6.0769,6.4849,0;.8675,.4975,0;-7.7815,-.2728,0;-7.8149,7.4849,0;-6.0799,7.49,0;-.8675,1.5027,0;-7.7964,1.7323,0;-6.9429,5.9848,0;-6.9489,7.9952,0;.8675,1.5027,0;-8.655,.2246,0;0,2.0104,0;-8.6669,1.2297,0;-1.735,2.0001,0;-7.8016,3.4823,0;2.5995,1.4976,0;-11.0332,-.1715,0;.866,3.5104,0;-10.1935,3.0957,0;-8.6868,9.9901,0;3.467,1.995,0;-11.8948,-.6791,0;.866,4.5104,0;-11.0624,3.5906,0;-6.94,4.9848,0;-7.8193,9.4926,0;-4.3345,2.4925,0;-5.202,2.9899,0;-3.467,1.995,0;-6.0695,3.4874,0;-2.5995,1.4976,0;-6.937,3.9848,0;-1.7379,3.0001,0;-8.6691,3.9797,0;2.5966,.4976,0;-11.042,.8285,0;1.7321,3.0104,0;-9.3304,3.6008,0;-8.6898,10.9901,0;-9.5514,9.4875,0;1.735,2.0001,0;-10.1628,-.6638,0;0,3.0104,0;-10.1876,2.0957,0;-6.9518,8.9952,0;0,-.5,0;-6.4855,-.0127,0;-1.3001,.2469,0;-6.491,1.4867,0;-8.2438,6.2278,0;-5.6435,6.2355,0;1.3001,.2469,0;-7.7779,-.7728,0;-8.2493,7.7324,0;-5.6469,7.74,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.1486,-.2483,0;-11.6409,-1.1099,0;-12.3255,-.9329,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-10.815,4.0251,0;-11.3099,3.1561,0;-11.4969,3.838,0;-6.44,4.9863,0;-7.44,4.9833,0;-7.5706,9.9264,0;-8.068,9.0589,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-2.5981,.9976,0;-9.9851,9.7362,0;

Duplicates CHEMBL102601

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.sdf

Formula	C₃₅H₃₆N₂O₁₃
MW	692.68
InChIKey	FNCNHYTYWXYIAL-PTHYPZDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	15
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.58
logP	4.0947
PSA	201.14
MR	174.832
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.12941
PM7_Total_Energy_ev	-8996.47734
PM7_Electronic_Energy_ev	-97197.19214
PM7_Dipole_Debye	0.63831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	624.71
PM7_COSMO_Volue_cubic_ang	823.66
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.9026010088878214
OPENEYE_Name	2-[4-[[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]methyl]phenoxy]acetic acid
SMILES	c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)NCCCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)Cc3ccc(cc3)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(cc1)CN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C
InChI	1/C35H36N2O13/c1-21(38)47-29-11-7-9-27(32(29)49-23(3)40)34(44)36-17-5-6-18-37(19-25-13-15-26(16-14-25)46-20-31(42)43)35(45)28-10-8-12-30(48-22(2)39)33(28)50-24(4)41/h7-16H,5-6,17-20H2,1-4H3,(H,36,44)(H,42,43)/f/h36,42H
InChI_3D	1S/C35H36N2O13/c1-21(38)47-29-11-7-9-27(32(29)49-23(3)40)34(44)36-17-5-6-18-37(19-25-13-15-26(16-14-25)46-20-31(42)43)35(45)28-10-8-12-30(48-22(2)39)33(28)50-24(4)41/h7-16H,5-6,17-20H2,1-4H3,(H,36,44)(H,42,43)
AuxInfo	1/1/N:26,27,28,29,32,33,1,2,3,4,7,8,5,6,9,10,34,35,30,31,21,22,23,24,13,14,11,12,15,16,25,17,18,19,20,36,37,40,41,42,43,44,45,38,39,50,46,47,48,49/E:(13,14)(15,16)(42,43)/F:26,27,28,29,32,33,1,2,3,4,7,8,5,6,9,10,34,35,30,31,21,22,23,24,13,14,11,12,15,16,25,17,18,19,20,36,37,40,41,42,43,45,44,38,39,50,46,47,48,49/E:(13,14)(15,16)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;s3;s4;s5d6;s9d10;d7;d8;d11s15;d12s16;s11;s12;;;;;;s21;s22;s23;s24;s13;s25;;s32;s32;s33;s19s34;s20s30s35;d19;d20;d21;d22;d23;d24;d25;s25;s15s21;s16s22;s17s23;s18s24;s14s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s45;/rC:;-6.9199,.2348,0;-.8675,.4975,0;-6.9229,1.2348,0;-7.8119,6.4797,0;-6.0769,6.4849,0;.8675,.4975,0;-7.7815,-.2728,0;-7.8149,7.4849,0;-6.0799,7.49,0;-.8675,1.5027,0;-7.7964,1.7323,0;-6.9429,5.9848,0;-6.9489,7.9952,0;.8675,1.5027,0;-8.655,.2246,0;0,2.0104,0;-8.6669,1.2297,0;-1.735,2.0001,0;-7.8016,3.4823,0;2.5995,1.4976,0;-11.0332,-.1715,0;.866,3.5104,0;-10.1935,3.0957,0;-8.6868,9.9901,0;3.467,1.995,0;-11.8948,-.6791,0;.866,4.5104,0;-11.0624,3.5906,0;-6.94,4.9848,0;-7.8193,9.4926,0;-4.3345,2.4925,0;-5.202,2.9899,0;-3.467,1.995,0;-6.0695,3.4874,0;-2.5995,1.4976,0;-6.937,3.9848,0;-1.7379,3.0001,0;-8.6691,3.9797,0;2.5966,.4976,0;-11.042,.8285,0;1.7321,3.0104,0;-9.3304,3.6008,0;-8.6898,10.9901,0;-9.5514,9.4875,0;1.735,2.0001,0;-10.1628,-.6638,0;0,3.0104,0;-10.1876,2.0957,0;-6.9518,8.9952,0;0,-.5,0;-6.4855,-.0127,0;-1.3001,.2469,0;-6.491,1.4867,0;-8.2438,6.2278,0;-5.6435,6.2355,0;1.3001,.2469,0;-7.7779,-.7728,0;-8.2493,7.7324,0;-5.6469,7.74,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.1486,-.2483,0;-11.6409,-1.1099,0;-12.3255,-.9329,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-10.815,4.0251,0;-11.3099,3.1561,0;-11.4969,3.838,0;-6.44,4.9863,0;-7.44,4.9833,0;-7.5706,9.9264,0;-8.068,9.0589,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-2.5981,.9976,0;-9.9851,9.7362,0;
Duplicates	CHEMBL102601
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102601.sdf