CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100571_p7 (592)

Formula C₃₁H₄₆N₅O₄S

MW 584.8

InChIKey HWSJXSWOBXOCHT-NOCACEBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 5.8302

PSA 139.52

MR 170.599

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.43911

PM7_Total_Energy_ev -6712.27612

PM7_Electronic_Energy_ev -64874.64279

PM7_Dipole_Debye 22.54841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -3.463

PM7_COSMO_Area_square_ang 635.45

PM7_COSMO_Volue_cubic_ang 723.37

PM7_Electron_Affinity_ev 3.463

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -7.164

PM7_Electronigativity_ev 7.164

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 6.933652526344232

OPENEYE_Name [(2~{R})-2-hydroxy-2-(1~{H}-indol-5-yl)ethyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium

SMILES c1cc2c(cc[nH]2)cc1C(C[NH2+]CC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCCCC)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[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)/p+1/fC31H46N5O4S/h32,34-35H/q+1

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)/p+1/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:0,1.0058,0;.868,1.5138,0;-6.0468,-8.3696,0;-7.6774,-7.777,0;-5.7034,-7.4249,0;-7.3341,-6.8322,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-7.032,-8.5409,0;-6.3453,-6.6514,0;-8.3583,-9.6549,0;-5.9607,-3.0535,0;-4.3301,-3.6461,0;-6.3041,-3.9982,0;-4.6734,-4.5908,0;-4.9755,-2.8822,0;-16.5777,-11.9877,0;-3.4612,-2.005,0;-15.593,-11.8135,0;-14.6082,-11.6394,0;-13.6235,-11.4653,0;-12.6388,-11.2912,0;-11.6541,-11.1171,0;-10.6693,-10.9429,0;-9.6846,-10.7688,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;-5.6622,-4.7717,0;-7.3736,-9.4807,0;-8.6999,-10.5947,0;-2.5959,-1.5038,0;-9.0015,-8.8891,0;-5.0639,-6.0531,0;-6.9436,-5.37,0;-.3641,-1.3666,0;-6.0037,-5.7115,0;-.4337,1.2545,0;.868,2.0138,0;-5.7257,-8.753,0;-8.1696,-7.8648,0;-5.2108,-7.3393,0;-7.6568,-6.4503,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.96,-2.5535,0;-6.4531,-2.9664,0;-3.8967,-3.8955,0;-4.0096,-3.2623,0;-6.7367,-3.7476,0;-6.6268,-4.3801,0;-4.6712,-5.0908,0;-4.1808,-4.6765,0;-5.1463,-2.4123,0;-16.4906,-12.48,0;-16.6647,-11.4953,0;-17.07,-12.0747,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-15.68,-11.3212,0;-15.5059,-12.3059,0;-14.6953,-11.1471,0;-14.5212,-12.1318,0;-13.7106,-10.9729,0;-13.5364,-11.9577,0;-12.7258,-10.7988,0;-12.5517,-11.7835,0;-11.7411,-10.6247,0;-11.567,-11.6094,0;-10.7564,-10.4506,0;-10.5823,-11.4353,0;-9.7717,-10.2765,0;-9.5975,-11.2612,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;2.8483,1.7924,0;-7.052,-9.8636,0;-8.3783,-10.9776,0;-2.8465,-1.0711,0;-.6134,-1.7999,0;-2.3453,-1.9364,0;

Duplicates CHEMBL100571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.sdf

Formula	C₃₁H₄₆N₅O₄S
MW	584.8
InChIKey	HWSJXSWOBXOCHT-NOCACEBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	5.8302
PSA	139.52
MR	170.599
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.43911
PM7_Total_Energy_ev	-6712.27612
PM7_Electronic_Energy_ev	-64874.64279
PM7_Dipole_Debye	22.54841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-3.463
PM7_COSMO_Area_square_ang	635.45
PM7_COSMO_Volue_cubic_ang	723.37
PM7_Electron_Affinity_ev	3.463
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-7.164
PM7_Electronigativity_ev	7.164
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	6.933652526344232
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(1~{H}-indol-5-yl)ethyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1cc2c(cc[nH]2)cc1C(C[NH2+]CC3CCN(CC3)S(=O)(=O)c4ccc(cc4)NC(=O)NCCCCCCCC)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[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)/p+1/fC31H46N5O4S/h32,34-35H/q+1
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)/p+1/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:0,1.0058,0;.868,1.5138,0;-6.0468,-8.3696,0;-7.6774,-7.777,0;-5.7034,-7.4249,0;-7.3341,-6.8322,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-7.032,-8.5409,0;-6.3453,-6.6514,0;-8.3583,-9.6549,0;-5.9607,-3.0535,0;-4.3301,-3.6461,0;-6.3041,-3.9982,0;-4.6734,-4.5908,0;-4.9755,-2.8822,0;-16.5777,-11.9877,0;-3.4612,-2.005,0;-15.593,-11.8135,0;-14.6082,-11.6394,0;-13.6235,-11.4653,0;-12.6388,-11.2912,0;-11.6541,-11.1171,0;-10.6693,-10.9429,0;-9.6846,-10.7688,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6938,1.3169,0;-5.6622,-4.7717,0;-7.3736,-9.4807,0;-8.6999,-10.5947,0;-2.5959,-1.5038,0;-9.0015,-8.8891,0;-5.0639,-6.0531,0;-6.9436,-5.37,0;-.3641,-1.3666,0;-6.0037,-5.7115,0;-.4337,1.2545,0;.868,2.0138,0;-5.7257,-8.753,0;-8.1696,-7.8648,0;-5.2108,-7.3393,0;-7.6568,-6.4503,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-5.96,-2.5535,0;-6.4531,-2.9664,0;-3.8967,-3.8955,0;-4.0096,-3.2623,0;-6.7367,-3.7476,0;-6.6268,-4.3801,0;-4.6712,-5.0908,0;-4.1808,-4.6765,0;-5.1463,-2.4123,0;-16.4906,-12.48,0;-16.6647,-11.4953,0;-17.07,-12.0747,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-15.68,-11.3212,0;-15.5059,-12.3059,0;-14.6953,-11.1471,0;-14.5212,-12.1318,0;-13.7106,-10.9729,0;-13.5364,-11.9577,0;-12.7258,-10.7988,0;-12.5517,-11.7835,0;-11.7411,-10.6247,0;-11.567,-11.6094,0;-10.7564,-10.4506,0;-10.5823,-11.4353,0;-9.7717,-10.2765,0;-9.5975,-11.2612,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1159,-.0686,0;2.8483,1.7924,0;-7.052,-9.8636,0;-8.3783,-10.9776,0;-2.8465,-1.0711,0;-.6134,-1.7999,0;-2.3453,-1.9364,0;
Duplicates	CHEMBL100571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100571_p7.sdf