CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103620 (3731)

Formula C₃₂H₃₈Cl₂N₈O₅

MW 685.61

InChIKey DMKYSCXELXBTTG-OBHYMBMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 4.4651

PSA 154.66

MR 184.026

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.02352

PM7_Total_Energy_ev -7943.07104

PM7_Electronic_Energy_ev -75237.60743

PM7_Dipole_Debye 9.30567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 687.4

PM7_COSMO_Volue_cubic_ang 789.01

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.3074610417966315

OPENEYE_Name 4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-~{N}-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide

SMILES c1cc(ccc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCO)N(CCCl)CCCl

Canonical_SMILES OCCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1ccc(cc1)N(CCCl)CCCl

InChI 1/C32H38Cl2N8O5/c1-39-19-23(15-26(39)30(45)35-11-4-14-43)37-32(47)28-17-24(20-41(28)3)38-31(46)27-16-22(18-40(27)2)36-29(44)21-5-7-25(8-6-21)42(12-9-33)13-10-34/h5-8,15-20,43H,4,9-14H2,1-3H3,(H,35,45)(H,36,44)(H,37,47)(H,38,46)/f/h35-38H

InChI_3D 1S/C32H38Cl2N8O5/c1-39-19-23(15-26(39)30(45)35-11-4-14-43)37-32(47)28-17-24(20-41(28)3)38-31(46)27-16-22(18-40(27)2)36-29(44)21-5-7-25(8-6-21)42(12-9-33)13-10-34/h5-8,15-20,43H,4,9-14H2,1-3H3,(H,35,45)(H,36,44)(H,37,47)(H,38,46)

AuxInfo 1/1/N:25,23,24,26,1,2,3,4,31,32,27,28,29,30,7,5,6,8,10,9,11,13,15,14,12,18,16,17,19,22,20,21,46,47,39,36,38,37,35,33,34,40,45,41,44,42,43/E:(5,6)(7,8)(9,10)(12,13)(33,34)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;s1d2;s3d4;s5d8;s6d9;s7d10;d5;d6;d7;s11;s16;s17;s18;;;;;s26;;;s26;s28;s29;s8s16s23;s9s17s24;s10s18s25;s13s19;s14s20;s15s21;s22s27;s12s28s29;d19;d20;d21;d22;s30;s31;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s45;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;-3.761,.3096,0;-6.9826,-1.6557,0;1.3133,.9518,0;-3.2605,1.8524,0;-7.4869,-.1142,0;3.1698,-1.5161,0;4.3495,-3.144,0;1.0015,0,0;-2.9517,.8996,0;-6.6762,-.7023,0;-.3065,.9518,0;-4.5694,.8982,0;-7.9825,-1.6564,0;2.583,-.7064,0;-1.2577,1.2604,0;-5.5198,.5873,0;-8.5673,-2.4675,0;.4993,2.5426,0;-4.8554,2.6583,0;-9.2505,-.4025,0;-9.3269,-5.0019,0;-8.7421,-4.1907,0;5.9309,-3.8504,0;4.5285,-4.8668,0;-9.9117,-5.813,0;6.9256,-3.7471,0;4.1206,-5.7798,0;.5008,1.5426,0;-4.2651,1.8512,0;-8.298,-.707,0;1.5883,-.8097,0;-2.0006,.591,0;-5.7257,-.3913,0;-8.1573,-3.3796,0;4.9363,-3.9537,0;2.9908,.2067,0;-1.466,2.2385,0;-6.2643,1.2549,0;-9.5622,-2.3666,0;-10.4966,-6.6242,0;7.9202,-3.6437,0;3.7128,-6.6929,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-3.7609,-.1904,0;-6.6879,-2.0597,0;1.789,1.1056,0;-2.9667,2.257,0;-7.4879,.3858,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-4.4518,2.9535,0;-5.259,2.3632,0;-5.1506,3.0619,0;-9.4027,-.8788,0;-9.0983,.0737,0;-9.7268,-.2503,0;-8.9213,-5.2943,0;-9.7325,-4.7095,0;-9.1477,-3.8983,0;-8.3365,-4.4831,0;5.9826,-4.3477,0;5.8793,-3.3531,0;4.0719,-4.6629,0;4.985,-5.0707,0;-9.5062,-6.1054,0;-10.3173,-5.5206,0;6.9773,-4.2444,0;6.8739,-3.2497,0;3.6641,-5.5759,0;4.5771,-5.9837,0;1.3844,-1.2663,0;-1.8964,.102,0;-5.3535,-.7251,0;-7.6598,-3.43,0;-10.2915,-7.0802,0;

Duplicates CHEMBL103620

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.sdf

Formula	C₃₂H₃₈Cl₂N₈O₅
MW	685.61
InChIKey	DMKYSCXELXBTTG-OBHYMBMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	4.4651
PSA	154.66
MR	184.026
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.02352
PM7_Total_Energy_ev	-7943.07104
PM7_Electronic_Energy_ev	-75237.60743
PM7_Dipole_Debye	9.30567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	687.4
PM7_COSMO_Volue_cubic_ang	789.01
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.3074610417966315
OPENEYE_Name	4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-~{N}-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
SMILES	c1cc(ccc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCO)N(CCCl)CCCl
Canonical_SMILES	OCCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1ccc(cc1)N(CCCl)CCCl
InChI	1/C32H38Cl2N8O5/c1-39-19-23(15-26(39)30(45)35-11-4-14-43)37-32(47)28-17-24(20-41(28)3)38-31(46)27-16-22(18-40(27)2)36-29(44)21-5-7-25(8-6-21)42(12-9-33)13-10-34/h5-8,15-20,43H,4,9-14H2,1-3H3,(H,35,45)(H,36,44)(H,37,47)(H,38,46)/f/h35-38H
InChI_3D	1S/C32H38Cl2N8O5/c1-39-19-23(15-26(39)30(45)35-11-4-14-43)37-32(47)28-17-24(20-41(28)3)38-31(46)27-16-22(18-40(27)2)36-29(44)21-5-7-25(8-6-21)42(12-9-33)13-10-34/h5-8,15-20,43H,4,9-14H2,1-3H3,(H,35,45)(H,36,44)(H,37,47)(H,38,46)
AuxInfo	1/1/N:25,23,24,26,1,2,3,4,31,32,27,28,29,30,7,5,6,8,10,9,11,13,15,14,12,18,16,17,19,22,20,21,46,47,39,36,38,37,35,33,34,40,45,41,44,42,43/E:(5,6)(7,8)(9,10)(12,13)(33,34)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;;s1d2;s3d4;s5d8;s6d9;s7d10;d5;d6;d7;s11;s16;s17;s18;;;;;s26;;;s26;s28;s29;s8s16s23;s9s17s24;s10s18s25;s13s19;s14s20;s15s21;s22s27;s12s28s29;d19;d20;d21;d22;s30;s31;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s45;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;-3.761,.3096,0;-6.9826,-1.6557,0;1.3133,.9518,0;-3.2605,1.8524,0;-7.4869,-.1142,0;3.1698,-1.5161,0;4.3495,-3.144,0;1.0015,0,0;-2.9517,.8996,0;-6.6762,-.7023,0;-.3065,.9518,0;-4.5694,.8982,0;-7.9825,-1.6564,0;2.583,-.7064,0;-1.2577,1.2604,0;-5.5198,.5873,0;-8.5673,-2.4675,0;.4993,2.5426,0;-4.8554,2.6583,0;-9.2505,-.4025,0;-9.3269,-5.0019,0;-8.7421,-4.1907,0;5.9309,-3.8504,0;4.5285,-4.8668,0;-9.9117,-5.813,0;6.9256,-3.7471,0;4.1206,-5.7798,0;.5008,1.5426,0;-4.2651,1.8512,0;-8.298,-.707,0;1.5883,-.8097,0;-2.0006,.591,0;-5.7257,-.3913,0;-8.1573,-3.3796,0;4.9363,-3.9537,0;2.9908,.2067,0;-1.466,2.2385,0;-6.2643,1.2549,0;-9.5622,-2.3666,0;-10.4966,-6.6242,0;7.9202,-3.6437,0;3.7128,-6.6929,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-3.7609,-.1904,0;-6.6879,-2.0597,0;1.789,1.1056,0;-2.9667,2.257,0;-7.4879,.3858,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-4.4518,2.9535,0;-5.259,2.3632,0;-5.1506,3.0619,0;-9.4027,-.8788,0;-9.0983,.0737,0;-9.7268,-.2503,0;-8.9213,-5.2943,0;-9.7325,-4.7095,0;-9.1477,-3.8983,0;-8.3365,-4.4831,0;5.9826,-4.3477,0;5.8793,-3.3531,0;4.0719,-4.6629,0;4.985,-5.0707,0;-9.5062,-6.1054,0;-10.3173,-5.5206,0;6.9773,-4.2444,0;6.8739,-3.2497,0;3.6641,-5.5759,0;4.5771,-5.9837,0;1.3844,-1.2663,0;-1.8964,.102,0;-5.3535,-.7251,0;-7.6598,-3.43,0;-10.2915,-7.0802,0;
Duplicates	CHEMBL103620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103620.sdf