CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100571_p0 (591)

Formula C₃₁H₄₅N₅O₄S

MW 583.79

InChIKey HWSJXSWOBXOCHT-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 7.2473

PSA 134.94

MR 169.342

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.61734

PM7_Total_Energy_ev -6704.81929

PM7_Electronic_Energy_ev -64207.59222

PM7_Dipole_Debye 9.46816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 634.89

PM7_COSMO_Volue_cubic_ang 719.95

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.4905950830445693

OPENEYE_Name 1-[4-[[4-[[[(2~{R})-2-hydroxy-2-(1~{H}-indol-5-yl)ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-octyl-urea

SMILES c1cc2c(cc[nH]2)cc1C(CNCC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCCCC)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](c1ccc2c(c1)cc[nH]2)O

InChI 1/C31H45N5O4S/c1-2-3-4-5-6-7-17-34-31(38)35-27-9-11-28(12-10-27)41(39,40)36-19-15-24(16-20-36)22-32-23-30(37)26-8-13-29-25(21-26)14-18-33-29/h8-14,18,21,24,30,32-33,37H,2-7,15-17,19-20,22-23H2,1H3,(H2,34,35,38)/f/h34-35H

InChI_3D 1S/C31H45N5O4S/c1-2-3-4-5-6-7-17-34-31(38)35-27-9-11-28(12-10-27)41(39,40)36-19-15-24(16-20-36)22-32-23-30(37)26-8-13-29-25(21-26)14-18-33-29/h8-14,18,21,24,30,32-33,37H,2-7,15-17,19-20,22-23H2,1H3,(H2,34,35,38)/t30-/m0/s1

AuxInfo 1/1/N:21,23,24,25,26,27,28,1,3,4,5,6,2,7,16,17,29,9,18,19,8,22,30,20,10,11,13,14,12,31,15,36,32,35,34,33,40,37,38,39,41/E:(9,10)(11,12)(15,16)(19,20)(39,40)/F:m/E:m/CRV:41.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s7s8;s1d8;s2d10;s3d4;s5d6;;;;s16;s17;s16s17;;s20;s21;s23;s24;s25;s26;s27;s28;;s11s30;s9s12;s18s19;s13s15;s15s29;s22s30;d15;;;s31;s14s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s40;/rC:0,1.0058,0;.868,1.5138,0;-6.0666,5.3521,0;-7.6955,4.7548,0;-5.7205,4.4084,0;-7.3494,3.811,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-7.0523,5.5205,0;-6.3602,3.633,0;-8.3819,6.6307,0;-5.9652,.0362,0;-4.3363,.6336,0;-6.3113,.98,0;-4.6824,1.5773,0;-4.9795,-.1322,0;-16.6079,8.9397,0;-3.4627,-1.005,0;-15.6227,8.7684,0;-14.6375,8.5971,0;-13.6523,8.4259,0;-12.667,8.2546,0;-11.6818,8.0833,0;-10.6966,7.9121,0;-9.7114,7.7408,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;-5.6716,1.7553,0;-7.3966,6.4594,0;-8.7261,7.5695,0;-2.5959,-1.5038,0;-9.0228,5.8631,0;-5.077,3.0384,0;-6.9548,2.3499,0;-.3641,-1.3666,0;-6.0159,2.6942,0;-.4337,1.2545,0;.868,2.0138,0;-5.7467,5.7364,0;-8.188,4.8411,0;-5.2277,4.3242,0;-7.671,3.4282,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.963,-.4638,0;-6.4573,-.0523,0;-3.9036,.8842,0;-4.0147,.2507,0;-6.7432,.7281,0;-6.6351,1.3609,0;-4.6816,2.0773,0;-4.19,1.6643,0;-5.1489,-.6026,0;-16.5223,9.4323,0;-16.6936,8.4471,0;-17.1005,9.0253,0;-3.2133,-.5716,0;-3.712,-1.4384,0;-15.7083,8.2758,0;-15.5371,9.261,0;-14.7231,8.1045,0;-14.5518,9.0898,0;-13.7379,7.9333,0;-13.5666,8.9185,0;-12.7527,7.762,0;-12.5814,8.7472,0;-11.7674,7.5907,0;-11.5962,8.5759,0;-10.7822,7.4194,0;-10.611,8.4047,0;-9.797,7.2482,0;-9.6257,8.2334,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;2.8483,1.7924,0;-7.0762,6.8432,0;-8.4057,7.9533,0;-2.5952,-2.0038,0;-.6134,-1.7999,0;

Duplicates CHEMBL100571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.sdf

Formula	C₃₁H₄₅N₅O₄S
MW	583.79
InChIKey	HWSJXSWOBXOCHT-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	7.2473
PSA	134.94
MR	169.342
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.61734
PM7_Total_Energy_ev	-6704.81929
PM7_Electronic_Energy_ev	-64207.59222
PM7_Dipole_Debye	9.46816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	634.89
PM7_COSMO_Volue_cubic_ang	719.95
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.4905950830445693
OPENEYE_Name	1-[4-[[4-[[[(2~{R})-2-hydroxy-2-(1~{H}-indol-5-yl)ethyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-octyl-urea
SMILES	c1cc2c(cc[nH]2)cc1C(CNCC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCCCC)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)CNC[C@@H](c1ccc2c(c1)cc[nH]2)O
InChI	1/C31H45N5O4S/c1-2-3-4-5-6-7-17-34-31(38)35-27-9-11-28(12-10-27)41(39,40)36-19-15-24(16-20-36)22-32-23-30(37)26-8-13-29-25(21-26)14-18-33-29/h8-14,18,21,24,30,32-33,37H,2-7,15-17,19-20,22-23H2,1H3,(H2,34,35,38)/f/h34-35H
InChI_3D	1S/C31H45N5O4S/c1-2-3-4-5-6-7-17-34-31(38)35-27-9-11-28(12-10-27)41(39,40)36-19-15-24(16-20-36)22-32-23-30(37)26-8-13-29-25(21-26)14-18-33-29/h8-14,18,21,24,30,32-33,37H,2-7,15-17,19-20,22-23H2,1H3,(H2,34,35,38)/t30-/m0/s1
AuxInfo	1/1/N:21,23,24,25,26,27,28,1,3,4,5,6,2,7,16,17,29,9,18,19,8,22,30,20,10,11,13,14,12,31,15,36,32,35,34,33,40,37,38,39,41/E:(9,10)(11,12)(15,16)(19,20)(39,40)/F:m/E:m/CRV:41.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s7s8;s1d8;s2d10;s3d4;s5d6;;;;s16;s17;s16s17;;s20;s21;s23;s24;s25;s26;s27;s28;;s11s30;s9s12;s18s19;s13s15;s15s29;s22s30;d15;;;s31;s14s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s35;s36;s40;/rC:0,1.0058,0;.868,1.5138,0;-6.0666,5.3521,0;-7.6955,4.7548,0;-5.7205,4.4084,0;-7.3494,3.811,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-7.0523,5.5205,0;-6.3602,3.633,0;-8.3819,6.6307,0;-5.9652,.0362,0;-4.3363,.6336,0;-6.3113,.98,0;-4.6824,1.5773,0;-4.9795,-.1322,0;-16.6079,8.9397,0;-3.4627,-1.005,0;-15.6227,8.7684,0;-14.6375,8.5971,0;-13.6523,8.4259,0;-12.667,8.2546,0;-11.6818,8.0833,0;-10.6966,7.9121,0;-9.7114,7.7408,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;-5.6716,1.7553,0;-7.3966,6.4594,0;-8.7261,7.5695,0;-2.5959,-1.5038,0;-9.0228,5.8631,0;-5.077,3.0384,0;-6.9548,2.3499,0;-.3641,-1.3666,0;-6.0159,2.6942,0;-.4337,1.2545,0;.868,2.0138,0;-5.7467,5.7364,0;-8.188,4.8411,0;-5.2277,4.3242,0;-7.671,3.4282,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.963,-.4638,0;-6.4573,-.0523,0;-3.9036,.8842,0;-4.0147,.2507,0;-6.7432,.7281,0;-6.6351,1.3609,0;-4.6816,2.0773,0;-4.19,1.6643,0;-5.1489,-.6026,0;-16.5223,9.4323,0;-16.6936,8.4471,0;-17.1005,9.0253,0;-3.2133,-.5716,0;-3.712,-1.4384,0;-15.7083,8.2758,0;-15.5371,9.261,0;-14.7231,8.1045,0;-14.5518,9.0898,0;-13.7379,7.9333,0;-13.5666,8.9185,0;-12.7527,7.762,0;-12.5814,8.7472,0;-11.7674,7.5907,0;-11.5962,8.5759,0;-10.7822,7.4194,0;-10.611,8.4047,0;-9.797,7.2482,0;-9.6257,8.2334,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;2.8483,1.7924,0;-7.0762,6.8432,0;-8.4057,7.9533,0;-2.5952,-2.0038,0;-.6134,-1.7999,0;
Duplicates	CHEMBL100571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p0.sdf