CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108780_s0_p0 (9405)

Formula C₂₉H₃₁N₃O₅S

MW 533.64

InChIKey GVKKBFNUBOYVFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.13

logP 5.9674

PSA 98.37

MR 150.572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.13415

PM7_Total_Energy_ev -6189.98807

PM7_Electronic_Energy_ev -64523.12572

PM7_Dipole_Debye 6.90875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 456.99

PM7_COSMO_Volue_cubic_ang 647.11

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 3.5092541438508214

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-~{N}-[2-[(2~{S},4~{R})-4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ethanamine

SMILES c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)S(=O)(=O)c4cccc5c4ccnc5

Canonical_SMILES COc1ccc(cc1OC)CCNCC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1ccnc2

InChI 1/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3

InChI_3D 1S/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/t23-/m0/s1

AuxInfo 1/0/N:24,25,1,2,3,4,6,7,9,5,8,26,27,10,28,29,12,11,13,22,16,14,23,15,17,18,19,20,21,32,30,31,33,34,36,37,35,38/E:(33,34)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;;d10;;s4s13;s10d14;s5d11;d6;d7s17;s8;s11d19;d9s15;;s22;;;s16;s23;s26;s27;s12d13;s17s22;s28s29;;;s18s23;s19s24;s20s25;s21s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:;0,1.0056,0;3.4725,-5.5081,0;2.6012,-6.0167,0;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4737,-4.4992,0;.8703,-3.9909,0;1.5811,5.952,0;-.0068,-4.4879,0;.8594,-6.0087,0;1.7311,-5.5061,0;1.7366,-4.4972,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;-.0123,-5.4966,0;2.6038,-.4989,0;4.4996,3.827,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;2.6037,-2.2489,0;-.4326,-.2506,0;-.4337,1.2543,0;3.906,-5.7573,0;2.6007,-6.5167,0;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9066,-4.2491,0;.8737,-3.4909,0;1.4108,5.4819,0;-.4381,-4.235,0;.8574,-6.5087,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;

Duplicates CHEMBL108780_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.sdf

Formula	C₂₉H₃₁N₃O₅S
MW	533.64
InChIKey	GVKKBFNUBOYVFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.13
logP	5.9674
PSA	98.37
MR	150.572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.13415
PM7_Total_Energy_ev	-6189.98807
PM7_Electronic_Energy_ev	-64523.12572
PM7_Dipole_Debye	6.90875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	456.99
PM7_COSMO_Volue_cubic_ang	647.11
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	3.5092541438508214
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[2-[(2~{S},4~{R})-4-(5-isoquinolylsulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ethanamine
SMILES	c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)S(=O)(=O)c4cccc5c4ccnc5
Canonical_SMILES	COc1ccc(cc1OC)CCNCC[C@@H]1Oc2ccccc2N(C1)S(=O)(=O)c1cccc2c1ccnc2
InChI	1/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3
InChI_3D	1S/C29H31N3O5S/c1-35-27-11-10-21(18-28(27)36-2)12-15-30-16-13-23-20-32(25-7-3-4-8-26(25)37-23)38(33,34)29-9-5-6-22-19-31-17-14-24(22)29/h3-11,14,17-19,23,30H,12-13,15-16,20H2,1-2H3/t23-/m0/s1
AuxInfo	1/0/N:24,25,1,2,3,4,6,7,9,5,8,26,27,10,28,29,12,11,13,22,16,14,23,15,17,18,19,20,21,32,30,31,33,34,36,37,35,38/E:(33,34)/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;;d10;;s4s13;s10d14;s5d11;d6;d7s17;s8;s11d19;d9s15;;s22;;;s16;s23;s26;s27;s12d13;s17s22;s28s29;;;s18s23;s19s24;s20s25;s21s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:;0,1.0056,0;3.4725,-5.5081,0;2.6012,-6.0167,0;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4737,-4.4992,0;.8703,-3.9909,0;1.5811,5.952,0;-.0068,-4.4879,0;.8594,-6.0087,0;1.7311,-5.5061,0;1.7366,-4.4972,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;2.6035,-3.9989,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;-.0123,-5.4966,0;2.6038,-.4989,0;4.4996,3.827,0;1.6037,-2.2488,0;3.6037,-2.249,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;2.6037,-2.2489,0;-.4326,-.2506,0;-.4337,1.2543,0;3.906,-5.7573,0;2.6007,-6.5167,0;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9066,-4.2491,0;.8737,-3.4909,0;1.4108,5.4819,0;-.4381,-4.235,0;.8574,-6.5087,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;
Duplicates	CHEMBL108780_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108780_s0_p0.sdf