CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100777_p7 (820)

Formula C₃₁H₃₅N₄O₅S

MW 575.7

InChIKey QAFRSDWNZLQCBN-COLRQEATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.7686

PSA 112

MR 168.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.53319

PM7_Total_Energy_ev -6668.97828

PM7_Electronic_Energy_ev -70022.53108

PM7_Dipole_Debye 17.37556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 535.26

PM7_COSMO_Volue_cubic_ang 689.74

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -7.356

PM7_Electronigativity_ev 7.356

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 7.681819420783645

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

SMILES c1ccc2cc(ccc2c1)c3cc(c(c(c3)C[NH+]4CCN(CC4)C)N(C)S(=O)(=O)c5ccc(cc5)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C[NH+]2CCN(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)/p+1/fC31H35N4O5S/h32,35H/q+1

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)/p+1

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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-7.1315,4.247,0;-6.7919,5.1937,0;-6.4827,3.4854,0;-5.8035,5.3786,0;-4.8491,2.8982,0;-3.86,3.0757,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-4.1724,4.7922,0;-2.203,5.1436,0;-1.8934,3.4364,0;-5.4964,3.6604,0;-5.158,4.6075,0;-3.5217,4.0228,0;-2.5377,4.2012,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;.7618,5.6798,0;-7.6233,4.1573,0;-7.1161,5.5743,0;-6.6516,3.0148,0;-5.6346,5.8492,0;-5.018,2.4276,0;-3.5369,2.6941,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-4.0048,5.2633,0;-2.5268,5.5246,0;-2.0628,2.966,0;-.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;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;

Duplicates CHEMBL100777_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.sdf

Formula	C₃₁H₃₅N₄O₅S
MW	575.7
InChIKey	QAFRSDWNZLQCBN-COLRQEATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.7686
PSA	112
MR	168.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.53319
PM7_Total_Energy_ev	-6668.97828
PM7_Electronic_Energy_ev	-70022.53108
PM7_Dipole_Debye	17.37556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	535.26
PM7_COSMO_Volue_cubic_ang	689.74
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-7.356
PM7_Electronigativity_ev	7.356
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	7.681819420783645
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]-5-(2-naphthyl)benzenecarbohydroxamic acid
SMILES	c1ccc2cc(ccc2c1)c3cc(c(c(c3)C[NH+]4CCN(CC4)C)N(C)S(=O)(=O)c5ccc(cc5)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C[NH+]2CCN(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)/p+1/fC31H35N4O5S/h32,35H/q+1
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)/p+1
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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-7.1315,4.247,0;-6.7919,5.1937,0;-6.4827,3.4854,0;-5.8035,5.3786,0;-4.8491,2.8982,0;-3.86,3.0757,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-4.1724,4.7922,0;-2.203,5.1436,0;-1.8934,3.4364,0;-5.4964,3.6604,0;-5.158,4.6075,0;-3.5217,4.0228,0;-2.5377,4.2012,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;.7618,5.6798,0;-7.6233,4.1573,0;-7.1161,5.5743,0;-6.6516,3.0148,0;-5.6346,5.8492,0;-5.018,2.4276,0;-3.5369,2.6941,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-4.0048,5.2633,0;-2.5268,5.5246,0;-2.0628,2.966,0;-.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;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;
Duplicates	CHEMBL100777_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100777_p7.sdf