CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100457 (477)

Formula C₃₂H₃₅Cl₂N₉O₄

MW 680.59

InChIKey UYVBQKJKPKWIEU-AHZOPGHKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.47

logP 4.99638

PSA 158.22

MR 182.613

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.1939

PM7_Total_Energy_ev -7792.91582

PM7_Electronic_Energy_ev -73445.37477

PM7_Dipole_Debye 8.36682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 684.25

PM7_COSMO_Volue_cubic_ang 777.05

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.2995

PM7_Electronigativity_ev 4.2995

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.301219998755135

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

SMILES C(#N)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4ccc(cc4)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC#N)CCCl

InChI 1/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)/f/h36-39H

InChI_3D 1S/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)

AuxInfo 1/1/N:26,24,25,27,2,3,4,5,31,32,1,28,29,30,8,6,7,9,11,10,12,14,16,15,13,19,17,18,20,23,21,22,46,47,33,40,37,39,38,36,34,35,41,42,45,43,44/E:(5,6)(7,8)(9,10)(13,14)(33,34)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;;s2d3;s4d5;s6d9;s7d10;s8d11;d6;d7;d8;s12;s17;s18;s19;;;;s1;s27;;;s29;s30;t1;s9s17s24;s10s18s25;s11s19s26;s14s20;s15s21;s16s22;s23s28;s13s29s30;d20;d21;d22;d23;s31;s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;/rC:-9.9117,-5.813,0;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;6.9256,-3.7471,0;4.1206,-5.7798,0;-10.4966,-6.6242,0;.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;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;-9.7325,-4.7095,0;-8.9213,-5.2943,0;-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;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;

Duplicates CHEMBL100457

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.sdf

Formula	C₃₂H₃₅Cl₂N₉O₄
MW	680.59
InChIKey	UYVBQKJKPKWIEU-AHZOPGHKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.47
logP	4.99638
PSA	158.22
MR	182.613
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.1939
PM7_Total_Energy_ev	-7792.91582
PM7_Electronic_Energy_ev	-73445.37477
PM7_Dipole_Debye	8.36682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	684.25
PM7_COSMO_Volue_cubic_ang	777.05
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.2995
PM7_Electronigativity_ev	4.2995
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.301219998755135
OPENEYE_Name	4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-~{N}-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
SMILES	C(#N)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4ccc(cc4)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC#N)CCCl
InChI	1/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)/f/h36-39H
InChI_3D	1S/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)
AuxInfo	1/1/N:26,24,25,27,2,3,4,5,31,32,1,28,29,30,8,6,7,9,11,10,12,14,16,15,13,19,17,18,20,23,21,22,46,47,33,40,37,39,38,36,34,35,41,42,45,43,44/E:(5,6)(7,8)(9,10)(13,14)(33,34)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;;s2d3;s4d5;s6d9;s7d10;s8d11;d6;d7;d8;s12;s17;s18;s19;;;;s1;s27;;;s29;s30;t1;s9s17s24;s10s18s25;s11s19s26;s14s20;s15s21;s16s22;s23s28;s13s29s30;d20;d21;d22;d23;s31;s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;/rC:-9.9117,-5.813,0;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;6.9256,-3.7471,0;4.1206,-5.7798,0;-10.4966,-6.6242,0;.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;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;-9.7325,-4.7095,0;-8.9213,-5.2943,0;-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;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;
Duplicates	CHEMBL100457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.sdf