CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100100 (101)

Formula C₂₉H₄₂N₄O₅S

MW 558.73

InChIKey ZRDGYJAMDSHROJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.03

logP 5.2665

PSA 118.64

MR 157.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.64979

PM7_Total_Energy_ev -6526.40711

PM7_Electronic_Energy_ev -70948.53406

PM7_Dipole_Debye 4.49663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 527.39

PM7_COSMO_Volue_cubic_ang 685.66

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 3.088523593770976

OPENEYE_Name (2~{R},3~{R})-3-(cyclopentylmethyl)-2-[[[5-(dimethylamino)-1-naphthyl]sulfonyl-methyl-amino]methyl]-4-oxo-4-(1-piperidyl)butanehydroxamic acid

SMILES c1cc2c(cccc2S(=O)(=O)N(C)CC(C(=O)NO)C(C(=O)N3CCCCC3)CC4CCCC4)c(c1)N(C)C

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N1CCCCC1)CC1CCCC1)CN(S(=O)(=O)c1cccc2c1cccc2N(C)C)C

InChI 1/C29H42N4O5S/c1-31(2)26-15-9-14-23-22(26)13-10-16-27(23)39(37,38)32(3)20-25(28(34)30-36)24(19-21-11-5-6-12-21)29(35)33-17-7-4-8-18-33/h9-10,13-16,21,24-25,36H,4-8,11-12,17-20H2,1-3H3,(H,30,34)/f/h30H

InChI_3D 1S/C29H42N4O5S/c1-31(2)26-15-9-14-23-22(26)13-10-16-27(23)39(37,38)32(3)20-25(28(34)30-36)24(19-21-11-5-6-12-21)29(35)33-17-7-4-8-18-33/h9-10,13-16,21,24-25,36H,4-8,11-12,17-20H2,1-3H3,(H,30,34)/t24-,25+/m1/s1

AuxInfo 1/1/N:23,24,25,15,13,14,16,17,1,2,18,19,4,3,5,6,20,21,26,27,22,7,8,28,29,9,10,12,11,31,32,33,30,35,34,38,36,37,39/E:(1,2)(5,6)(7,8)(11,12)(17,18)(37,38)/F:m/E:m/CRV:39.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s13;;s15;s15;s13;s14;s16;s17;s18s19;;;;s22;;s11s26;s12s27s28;s11s20s21;s12;s9s23s24;s25s27;d11;d12;;;s31;s10s33d36d37;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;s38;/rC:.8616,9.0101,0;4.3337,10.0229,0;1.7308,8.5047,0;3.4613,10.5217,0;.8589,10.0158,0;4.335,9.0172,0;2.596,10.0205,0;2.5973,9.0148,0;1.7254,10.516,0;3.4641,8.5104,0;0,3.7604,0;2.2321,3.8944,0;-2.1266,6.6416,0;-1.8187,7.5948,0;;-.8675,.4975,0;.8675,.4975,0;-1.3168,6.0525,0;-.8142,7.5945,0;-.8675,1.5027,0;.8675,1.5027,0;-.509,6.642,0;2.5847,12.7685,0;.8527,12.7634,0;4.3301,5.2604,0;.366,5.1264,0;2.5981,5.2604,0;.866,4.2604,0;1.7321,4.7604,0;0,2.0104,0;3.2321,3.8944,0;1.7202,12.266,0;3.4641,5.7604,0;-.866,4.2604,0;1.7321,3.0283,0;4.4641,6.7604,0;2.4641,6.7604,0;3.7321,3.0283,0;3.4641,6.7604,0;.4285,8.7602,0;4.766,10.2741,0;1.7321,8.0047,0;3.4599,11.0217,0;.4255,10.2653,0;4.7687,8.7683,0;-2.5836,6.8446,0;-2.3765,6.2086,0;-1.7666,8.0921,0;-2.3078,7.6982,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6513,5.6809,0;-.9818,5.6813,0;-.3248,7.6971,0;-.8657,8.0918,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0518,6.8444,0;2.836,12.3363,0;2.3334,13.2008,0;3.017,13.0198,0;1.1014,13.1971,0;.604,12.3296,0;.4189,13.0121,0;4.5801,5.6934,0;4.0801,4.8274,0;4.7631,5.0104,0;-.067,4.8764,0;.799,5.3764,0;2.8481,4.8274,0;2.3481,5.6934,0;1.116,3.8274,0;1.4821,5.1934,0;3.4821,4.3274,0;4.2321,3.0283,0;

Duplicates CHEMBL100100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.sdf

Formula	C₂₉H₄₂N₄O₅S
MW	558.73
InChIKey	ZRDGYJAMDSHROJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.03
logP	5.2665
PSA	118.64
MR	157.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.64979
PM7_Total_Energy_ev	-6526.40711
PM7_Electronic_Energy_ev	-70948.53406
PM7_Dipole_Debye	4.49663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	527.39
PM7_COSMO_Volue_cubic_ang	685.66
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	3.088523593770976
OPENEYE_Name	(2~{R},3~{R})-3-(cyclopentylmethyl)-2-[[[5-(dimethylamino)-1-naphthyl]sulfonyl-methyl-amino]methyl]-4-oxo-4-(1-piperidyl)butanehydroxamic acid
SMILES	c1cc2c(cccc2S(=O)(=O)N(C)CC(C(=O)NO)C(C(=O)N3CCCCC3)CC4CCCC4)c(c1)N(C)C
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N1CCCCC1)CC1CCCC1)CN(S(=O)(=O)c1cccc2c1cccc2N(C)C)C
InChI	1/C29H42N4O5S/c1-31(2)26-15-9-14-23-22(26)13-10-16-27(23)39(37,38)32(3)20-25(28(34)30-36)24(19-21-11-5-6-12-21)29(35)33-17-7-4-8-18-33/h9-10,13-16,21,24-25,36H,4-8,11-12,17-20H2,1-3H3,(H,30,34)/f/h30H
InChI_3D	1S/C29H42N4O5S/c1-31(2)26-15-9-14-23-22(26)13-10-16-27(23)39(37,38)32(3)20-25(28(34)30-36)24(19-21-11-5-6-12-21)29(35)33-17-7-4-8-18-33/h9-10,13-16,21,24-25,36H,4-8,11-12,17-20H2,1-3H3,(H,30,34)/t24-,25+/m1/s1
AuxInfo	1/1/N:23,24,25,15,13,14,16,17,1,2,18,19,4,3,5,6,20,21,26,27,22,7,8,28,29,9,10,12,11,31,32,33,30,35,34,38,36,37,39/E:(1,2)(5,6)(7,8)(11,12)(17,18)(37,38)/F:m/E:m/CRV:39.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s13;;s15;s15;s13;s14;s16;s17;s18s19;;;;s22;;s11s26;s12s27s28;s11s20s21;s12;s9s23s24;s25s27;d11;d12;;;s31;s10s33d36d37;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;s38;/rC:.8616,9.0101,0;4.3337,10.0229,0;1.7308,8.5047,0;3.4613,10.5217,0;.8589,10.0158,0;4.335,9.0172,0;2.596,10.0205,0;2.5973,9.0148,0;1.7254,10.516,0;3.4641,8.5104,0;0,3.7604,0;2.2321,3.8944,0;-2.1266,6.6416,0;-1.8187,7.5948,0;;-.8675,.4975,0;.8675,.4975,0;-1.3168,6.0525,0;-.8142,7.5945,0;-.8675,1.5027,0;.8675,1.5027,0;-.509,6.642,0;2.5847,12.7685,0;.8527,12.7634,0;4.3301,5.2604,0;.366,5.1264,0;2.5981,5.2604,0;.866,4.2604,0;1.7321,4.7604,0;0,2.0104,0;3.2321,3.8944,0;1.7202,12.266,0;3.4641,5.7604,0;-.866,4.2604,0;1.7321,3.0283,0;4.4641,6.7604,0;2.4641,6.7604,0;3.7321,3.0283,0;3.4641,6.7604,0;.4285,8.7602,0;4.766,10.2741,0;1.7321,8.0047,0;3.4599,11.0217,0;.4255,10.2653,0;4.7687,8.7683,0;-2.5836,6.8446,0;-2.3765,6.2086,0;-1.7666,8.0921,0;-2.3078,7.6982,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.6513,5.6809,0;-.9818,5.6813,0;-.3248,7.6971,0;-.8657,8.0918,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0518,6.8444,0;2.836,12.3363,0;2.3334,13.2008,0;3.017,13.0198,0;1.1014,13.1971,0;.604,12.3296,0;.4189,13.0121,0;4.5801,5.6934,0;4.0801,4.8274,0;4.7631,5.0104,0;-.067,4.8764,0;.799,5.3764,0;2.8481,4.8274,0;2.3481,5.6934,0;1.116,3.8274,0;1.4821,5.1934,0;3.4821,4.3274,0;4.2321,3.0283,0;
Duplicates	CHEMBL100100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100100.sdf