CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104107_p0_t0 (4247)

Formula C₄₃H₅₃N₉O₄

MW 759.95

InChIKey YIAKCAQFRPYEOW-OJTZJOESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.48

logP 6.2472

PSA 158.22

MR 226.599

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.44776

PM7_Total_Energy_ev -8852.24078

PM7_Electronic_Energy_ev -122358.71312

PM7_Dipole_Debye 15.12152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.903

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 628.01

PM7_COSMO_Volue_cubic_ang 949.41

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 7.903

PM7_Energy_Gap_ev 6.239

PM7_Global_Hardness_ev 3.1195

PM7_Global_Softness_ev 0.32056419297964417

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.779875

PM7_Electrophilicity_ev 3.6675544558422826

OPENEYE_Name 1-[2-(dimethylamino)ethylamino]-~{N}-[3-[3-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propyl-methyl-amino]propyl]-9-hydroxy-acridine-3-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCCN(C)CCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O

Canonical_SMILES CN(CCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)CCCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(C)C

InChI 1/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/f/h46-47,53-54H

InChI_3D 1S/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,35,34,5,6,8,9,7,10,37,36,40,41,39,38,42,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,46,47,49,48,44,45,50,51,52,55,56,54,53/E:(1,2)(3,4)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;s34;s35;s34;s35;;;s40;s41;s19d21;s20d22;s23s40;s24s41;s27s36;s28s37;s29s30s42;s31s32s43;s33s38s39;d27;d28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;/rC:;-5.4069,-5.8799,0;0,-1.0057,0;-4.5359,-6.3828,0;.8679,.5079,0;-5.4128,-4.8744,0;-1.9284,-1.8656,0;.8679,-1.5033,0;-3.671,-5.88,0;-2.8016,-1.3619,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;-4.539,-4.3767,0;3.4735,.0022,0;-3.672,-2.8707,0;-1.9308,-2.8729,0;5.2158,-1.0053,0;1.7371,-1.0057,0;-3.6674,-4.8784,0;3.4738,-1.0059,0;-2.7988,-3.3745,0;-3.6773,-1.8654,0;4.3415,.5094,0;2.6012,.5067,0;-4.5451,-3.3739,0;-1.0653,-3.3738,0;6.7304,-1.8819,0;-5.4162,2.1316,0;-3.6842,2.1346,0;7.8021,2.5154,0;6.9335,4.0139,0;3.2622,-5.8783,0;1.5322,-3.8765,0;4.9963,-3.8801,0;.6667,-3.3756,0;5.8629,-3.381,0;2.3977,-4.3774,0;4.1298,-4.3792,0;-4.5459,-.3669,0;5.2049,2.0109,0;-4.5476,.6331,0;6.0701,2.5124,0;2.6038,-1.5046,0;-2.802,-4.3773,0;-4.5442,-1.3669,0;4.3398,1.5094,0;-.1988,-2.8747,0;6.7294,-2.8819,0;-4.5493,1.6331,0;6.9352,3.0139,0;3.2632,-4.8783,0;-1.0664,-4.3738,0;7.597,-1.3828,0;2.5985,1.5067,0;-5.4124,-2.8762,0;-.4337,.2487,0;-5.8392,-6.1312,0;-.4326,-1.2564,0;-4.5352,-6.8828,0;.8679,1.0079,0;-5.8458,-4.6244,0;-1.4951,-1.616,0;.8677,-2.0033,0;-3.2381,-6.1301,0;-2.8013,-.8619,0;4.3417,-2.0068,0;5.6486,.2525,0;-5.6655,1.6982,0;-5.167,2.5651,0;-5.8497,2.3809,0;-3.9349,2.5672,0;-3.4334,1.702,0;-3.2516,2.3854,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;3.7622,-5.8788,0;2.7622,-5.8778,0;3.2617,-6.3783,0;1.7827,-3.4437,0;1.2818,-4.3092,0;5.2459,-4.3133,0;4.7468,-3.4468,0;.4163,-3.8083,0;.9172,-2.9428,0;5.6133,-2.9477,0;6.1124,-3.8142,0;2.6482,-3.9446,0;2.1473,-4.8101,0;4.3793,-4.8124,0;3.8802,-3.9459,0;-4.0459,-.366,0;-5.0459,-.3677,0;4.9542,2.4435,0;5.4557,1.5783,0;-5.0476,.6323,0;-4.0476,.634,0;6.3208,2.0798,0;5.8193,2.945,0;-4.9767,-1.6176,0;3.9063,1.7586,0;-.1983,-2.3747,0;7.1622,-3.1323,0;2.1648,1.7555,0;-5.8448,-3.1273,0;

Duplicates CHEMBL104107_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.sdf

Formula	C₄₃H₅₃N₉O₄
MW	759.95
InChIKey	YIAKCAQFRPYEOW-OJTZJOESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.48
logP	6.2472
PSA	158.22
MR	226.599
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.44776
PM7_Total_Energy_ev	-8852.24078
PM7_Electronic_Energy_ev	-122358.71312
PM7_Dipole_Debye	15.12152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.903
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	628.01
PM7_COSMO_Volue_cubic_ang	949.41
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	7.903
PM7_Energy_Gap_ev	6.239
PM7_Global_Hardness_ev	3.1195
PM7_Global_Softness_ev	0.32056419297964417
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.779875
PM7_Electrophilicity_ev	3.6675544558422826
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[3-[3-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propyl-methyl-amino]propyl]-9-hydroxy-acridine-3-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCCN(C)CCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O
Canonical_SMILES	CN(CCCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)CCCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(C)C
InChI	1/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/f/h46-47,53-54H
InChI_3D	1S/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,35,34,5,6,8,9,7,10,37,36,40,41,39,38,42,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,46,47,49,48,44,45,50,51,52,55,56,54,53/E:(1,2)(3,4)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;s34;s35;s34;s35;;;s40;s41;s19d21;s20d22;s23s40;s24s41;s27s36;s28s37;s29s30s42;s31s32s43;s33s38s39;d27;d28;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s55;s56;/rC:;-5.4069,-5.8799,0;0,-1.0057,0;-4.5359,-6.3828,0;.8679,.5079,0;-5.4128,-4.8744,0;-1.9284,-1.8656,0;.8679,-1.5033,0;-3.671,-5.88,0;-2.8016,-1.3619,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;-4.539,-4.3767,0;3.4735,.0022,0;-3.672,-2.8707,0;-1.9308,-2.8729,0;5.2158,-1.0053,0;1.7371,-1.0057,0;-3.6674,-4.8784,0;3.4738,-1.0059,0;-2.7988,-3.3745,0;-3.6773,-1.8654,0;4.3415,.5094,0;2.6012,.5067,0;-4.5451,-3.3739,0;-1.0653,-3.3738,0;6.7304,-1.8819,0;-5.4162,2.1316,0;-3.6842,2.1346,0;7.8021,2.5154,0;6.9335,4.0139,0;3.2622,-5.8783,0;1.5322,-3.8765,0;4.9963,-3.8801,0;.6667,-3.3756,0;5.8629,-3.381,0;2.3977,-4.3774,0;4.1298,-4.3792,0;-4.5459,-.3669,0;5.2049,2.0109,0;-4.5476,.6331,0;6.0701,2.5124,0;2.6038,-1.5046,0;-2.802,-4.3773,0;-4.5442,-1.3669,0;4.3398,1.5094,0;-.1988,-2.8747,0;6.7294,-2.8819,0;-4.5493,1.6331,0;6.9352,3.0139,0;3.2632,-4.8783,0;-1.0664,-4.3738,0;7.597,-1.3828,0;2.5985,1.5067,0;-5.4124,-2.8762,0;-.4337,.2487,0;-5.8392,-6.1312,0;-.4326,-1.2564,0;-4.5352,-6.8828,0;.8679,1.0079,0;-5.8458,-4.6244,0;-1.4951,-1.616,0;.8677,-2.0033,0;-3.2381,-6.1301,0;-2.8013,-.8619,0;4.3417,-2.0068,0;5.6486,.2525,0;-5.6655,1.6982,0;-5.167,2.5651,0;-5.8497,2.3809,0;-3.9349,2.5672,0;-3.4334,1.702,0;-3.2516,2.3854,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;3.7622,-5.8788,0;2.7622,-5.8778,0;3.2617,-6.3783,0;1.7827,-3.4437,0;1.2818,-4.3092,0;5.2459,-4.3133,0;4.7468,-3.4468,0;.4163,-3.8083,0;.9172,-2.9428,0;5.6133,-2.9477,0;6.1124,-3.8142,0;2.6482,-3.9446,0;2.1473,-4.8101,0;4.3793,-4.8124,0;3.8802,-3.9459,0;-4.0459,-.366,0;-5.0459,-.3677,0;4.9542,2.4435,0;5.4557,1.5783,0;-5.0476,.6323,0;-4.0476,.634,0;6.3208,2.0798,0;5.8193,2.945,0;-4.9767,-1.6176,0;3.9063,1.7586,0;-.1983,-2.3747,0;7.1622,-3.1323,0;2.1648,1.7555,0;-5.8448,-3.1273,0;
Duplicates	CHEMBL104107_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t0.sdf