CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102301_p0_t0 (2449)

Formula C₂₃H₂₅N₅O₄S

MW 467.54

InChIKey ORRFUYVNMZSYIC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.9866

PSA 120.34

MR 135.753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.51306

PM7_Total_Energy_ev -5448.19119

PM7_Electronic_Energy_ev -46659.02116

PM7_Dipole_Debye 5.46822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 459.6

PM7_COSMO_Volue_cubic_ang 532.99

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.24532131495228

OPENEYE_Name (1~{E})-~{N}-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid

SMILES c1cc2c(cc1CN=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S)OCO2

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=NCc1ccc2c(c1)OCO2)/S

InChI 1/C23H25N5O4S/c1-29-19-10-16-17(11-20(19)30-2)25-13-26-22(16)27-5-7-28(8-6-27)23(33)24-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,24,33)/f/h33H

InChI_3D 1S/C23H25N5O4S/c1-29-19-10-16-17(11-20(19)30-2)25-13-26-22(16)27-5-7-28(8-6-27)23(33)24-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,24,33)

AuxInfo 1/1/N:21,22,1,2,16,17,18,19,4,3,5,23,6,20,8,7,9,10,12,13,11,14,15,26,24,25,27,28,31,32,29,30,33/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5s7;s2;s4d10;s3;s5d12;s7;;;;s16;s17;;;;s8;d6s9;s6d14;w15s23;s14s16s17;s15s18s19;s10s20;s11s20;s12s21;s13s22;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s33;/rC:2.6075,-8.2632,0;2.6119,-9.2689,0;.8679,-.4977,0;.8713,-8.2605,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;1.7373,-9.7654,0;.8659,-9.2605,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.5247,-10.8539,0;-.8638,-1.5013,0;-.8704,2.5031,0;1.7373,-6.759,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.5263,-10.75,0;.1164,-9.9332,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0402,-8.0126,0;3.0445,-9.5195,0;.8677,-.9977,0;.4388,-8.0096,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.6279,-11.3432,0;.0489,-11.0078,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;3.4694,-6.2592,0;

Duplicates CHEMBL102301_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.sdf

Formula	C₂₃H₂₅N₅O₄S
MW	467.54
InChIKey	ORRFUYVNMZSYIC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.9866
PSA	120.34
MR	135.753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.51306
PM7_Total_Energy_ev	-5448.19119
PM7_Electronic_Energy_ev	-46659.02116
PM7_Dipole_Debye	5.46822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	459.6
PM7_COSMO_Volue_cubic_ang	532.99
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.24532131495228
OPENEYE_Name	(1~{E})-~{N}-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidothioic acid
SMILES	c1cc2c(cc1CN=C(N3CCN(CC3)c4c5cc(c(cc5ncn4)OC)OC)S)OCO2
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)/C(=NCc1ccc2c(c1)OCO2)/S
InChI	1/C23H25N5O4S/c1-29-19-10-16-17(11-20(19)30-2)25-13-26-22(16)27-5-7-28(8-6-27)23(33)24-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,24,33)/f/h33H
InChI_3D	1S/C23H25N5O4S/c1-29-19-10-16-17(11-20(19)30-2)25-13-26-22(16)27-5-7-28(8-6-27)23(33)24-12-15-3-4-18-21(9-15)32-14-31-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,24,33)
AuxInfo	1/1/N:21,22,1,2,16,17,18,19,4,3,5,23,6,20,8,7,9,10,12,13,11,14,15,26,24,25,27,28,31,32,29,30,33/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1d4;d5s7;s2;s4d10;s3;s5d12;s7;;;;s16;s17;;;;s8;d6s9;s6d14;w15s23;s14s16s17;s15s18s19;s10s20;s11s20;s12s21;s13s22;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s33;/rC:2.6075,-8.2632,0;2.6119,-9.2689,0;.8679,-.4977,0;.8713,-8.2605,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7372,-7.759,0;1.7358,1.0056,0;1.7373,-9.7654,0;.8659,-9.2605,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.5247,-10.8539,0;-.8638,-1.5013,0;-.8704,2.5031,0;1.7373,-6.759,0;2.6012,1.5123,0;3.4748,.0023,0;1.7374,-5.759,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.5263,-10.75,0;.1164,-9.9332,0;-.8653,-.5013,0;-.8675,1.5031,0;3.4694,-5.7592,0;3.0402,-8.0126,0;3.0445,-9.5195,0;.8677,-.9977,0;.4388,-8.0096,0;.8679,2.0135,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.6279,-11.3432,0;.0489,-11.0078,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;1.2373,-6.759,0;2.2373,-6.7591,0;3.4694,-6.2592,0;
Duplicates	CHEMBL102301_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102301_p0_t0.sdf