CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100777_p0 (819)

Formula C₃₁H₃₄N₄O₅S

MW 574.69

InChIKey QAFRSDWNZLQCBN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.5544

PSA 110.8

MR 167.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.83108

PM7_Total_Energy_ev -6661.57416

PM7_Electronic_Energy_ev -69423.15734

PM7_Dipole_Debye 8.46985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 536.56

PM7_COSMO_Volue_cubic_ang 686.33

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.061015722668708

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-(2-naphthyl)benzenecarbohydroxamic acid

SMILES c1ccc2cc(ccc2c1)c3cc(c(c(c3)CN4CCN(CC4)C)N(C)S(=O)(=O)c5ccc(cc5)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)c1ccc2c(c1)cccc2)C

InChI 1/C31H34N4O5S/c1-33-14-16-35(17-15-33)21-26-19-25(24-9-8-22-6-4-5-7-23(22)18-24)20-29(31(36)32-37)30(26)34(2)41(38,39)28-12-10-27(40-3)11-13-28/h4-13,18-20,37H,14-17,21H2,1-3H3,(H,32,36)/f/h32H

InChI_3D 1S/C31H34N4O5S/c1-33-14-16-35(17-15-33)21-26-19-25(24-9-8-22-6-4-5-7-23(22)18-24)20-29(31(36)32-37)30(26)34(2)41(38,39)28-12-10-27(40-3)11-13-28/h4-13,18-20,37H,14-17,21H2,1-3H3,(H,32,36)

AuxInfo 1/1/N:28,29,30,1,2,3,4,5,6,7,8,9,10,24,25,26,27,11,13,12,31,14,15,16,17,19,21,22,18,20,23,34,32,35,33,36,39,37,38,40,41/E:(10,11)(12,13)(14,15)(16,17)(38,39)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;d3s5;d4s11s14;s6d11;d12s13s16;s12;d13;d18s19;s7d8;s9d10;s18;;;s24;s25;;;;s19;s24s25s28;s26s27s31;s23;s20s29;d23;;;s34;s21s30;s22s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s39;/rC:-3.4885,8.7573,0;-2.6189,9.2625,0;-3.483,7.7568,0;-1.7438,8.7671,0;-2.6119,6.2552,0;-1.7411,5.7538,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;-.8741,7.2678,0;.8585,6.2677,0;-.0046,4.7626,0;-2.6159,7.2552,0;-1.7469,7.7616,0;-.8722,6.2601,0;-.0047,5.7627,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;3.4714,4.7677,0;-3.9225,9.0055,0;-2.6217,9.7625,0;-3.9154,7.5058,0;-1.3115,9.0183,0;-3.0443,6.0041,0;-1.7398,5.2538,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;-.4424,7.5201,0;.8563,6.7677,0;-.4372,4.512,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;

Duplicates CHEMBL100777_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.sdf

Formula	C₃₁H₃₄N₄O₅S
MW	574.69
InChIKey	QAFRSDWNZLQCBN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.5544
PSA	110.8
MR	167.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.83108
PM7_Total_Energy_ev	-6661.57416
PM7_Electronic_Energy_ev	-69423.15734
PM7_Dipole_Debye	8.46985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	536.56
PM7_COSMO_Volue_cubic_ang	686.33
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.061015722668708
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-(2-naphthyl)benzenecarbohydroxamic acid
SMILES	c1ccc2cc(ccc2c1)c3cc(c(c(c3)CN4CCN(CC4)C)N(C)S(=O)(=O)c5ccc(cc5)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)c1ccc2c(c1)cccc2)C
InChI	1/C31H34N4O5S/c1-33-14-16-35(17-15-33)21-26-19-25(24-9-8-22-6-4-5-7-23(22)18-24)20-29(31(36)32-37)30(26)34(2)41(38,39)28-12-10-27(40-3)11-13-28/h4-13,18-20,37H,14-17,21H2,1-3H3,(H,32,36)/f/h32H
InChI_3D	1S/C31H34N4O5S/c1-33-14-16-35(17-15-33)21-26-19-25(24-9-8-22-6-4-5-7-23(22)18-24)20-29(31(36)32-37)30(26)34(2)41(38,39)28-12-10-27(40-3)11-13-28/h4-13,18-20,37H,14-17,21H2,1-3H3,(H,32,36)
AuxInfo	1/1/N:28,29,30,1,2,3,4,5,6,7,8,9,10,24,25,26,27,11,13,12,31,14,15,16,17,19,21,22,18,20,23,34,32,35,33,36,39,37,38,40,41/E:(10,11)(12,13)(14,15)(16,17)(38,39)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;;;d3s5;d4s11s14;s6d11;d12s13s16;s12;d13;d18s19;s7d8;s9d10;s18;;;s24;s25;;;;s19;s24s25s28;s26s27s31;s23;s20s29;d23;;;s34;s21s30;s22s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s34;s39;/rC:-3.4885,8.7573,0;-2.6189,9.2625,0;-3.483,7.7568,0;-1.7438,8.7671,0;-2.6119,6.2552,0;-1.7411,5.7538,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;-.8741,7.2678,0;.8585,6.2677,0;-.0046,4.7626,0;-2.6159,7.2552,0;-1.7469,7.7616,0;-.8722,6.2601,0;-.0047,5.7627,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;3.4714,4.7677,0;-3.9225,9.0055,0;-2.6217,9.7625,0;-3.9154,7.5058,0;-1.3115,9.0183,0;-3.0443,6.0041,0;-1.7398,5.2538,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;-.4424,7.5201,0;.8563,6.7677,0;-.4372,4.512,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;
Duplicates	CHEMBL100777_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p0.sdf