CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102760_p0 (2881)

Formula C₁₇H₁₈N₄S

MW 310.42

InChIKey HACKWEGJWIOMDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6692

PSA 62.19

MR 93.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.69853

PM7_Total_Energy_ev -3250.7064

PM7_Electronic_Energy_ev -24956.14549

PM7_Dipole_Debye 3.50108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 326.63

PM7_COSMO_Volue_cubic_ang 366.67

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 3.0082365707078202

OPENEYE_Name ~{N},~{N}-dimethyl-2-(10-methyl-8-thia-5,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)ethanamine

SMILES c1cc2c3c(c1C)Sc4cnccc4-c3n(n2)CCN(C)C

Canonical_SMILES CN(CCn1nc2c3c1c1ccncc1sc3c(cc2)C)C

InChI 1/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3

InChI_3D 1S/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,17,16,5,8,7,9,10,6,12,11,18,19,21,20,22/E:(2,3)/rA:40nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s1;s2s6;s5d7;s6d8;d6s7;s8;;;;s16;s4d5;d9;s12s16s19;s14s15s17;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,1.5157,0;0,1.007,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;.7545,5.6172,0;-.4747,4.3969,0;1.9013,3.2329,0;1.1967,3.9425,0;;4.3605,2.5122,0;2.6058,2.5232,0;.4922,4.6522,0;2.6073,-.4996,0;5.6558,-.25,0;5.6544,1.2619,0;.8691,2.0157,0;-.4338,1.2557,0;.8689,-.9983,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;1.237,5.486,0;.272,5.7483,0;.8857,6.0997,0;-.6023,4.8803,0;-.347,3.9135,0;-.9581,4.2692,0;2.2561,3.5851,0;1.5464,2.8806,0;1.5516,4.2948,0;.8419,3.5903,0;

Duplicates CHEMBL102760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.sdf

Formula	C₁₇H₁₈N₄S
MW	310.42
InChIKey	HACKWEGJWIOMDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6692
PSA	62.19
MR	93.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.69853
PM7_Total_Energy_ev	-3250.7064
PM7_Electronic_Energy_ev	-24956.14549
PM7_Dipole_Debye	3.50108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	326.63
PM7_COSMO_Volue_cubic_ang	366.67
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	3.0082365707078202
OPENEYE_Name	~{N},~{N}-dimethyl-2-(10-methyl-8-thia-5,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)ethanamine
SMILES	c1cc2c3c(c1C)Sc4cnccc4-c3n(n2)CCN(C)C
Canonical_SMILES	CN(CCn1nc2c3c1c1ccncc1sc3c(cc2)C)C
InChI	1/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3
InChI_3D	1S/C17H18N4S/c1-11-4-5-13-15-16(21(19-13)9-8-20(2)3)12-6-7-18-10-14(12)22-17(11)15/h4-7,10H,8-9H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,17,16,5,8,7,9,10,6,12,11,18,19,21,20,22/E:(2,3)/rA:40nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3;s1;s2s6;s5d7;s6d8;d6s7;s8;;;;s16;s4d5;d9;s12s16s19;s14s15s17;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:5.223,.0004,0;5.2226,1.0098,0;.8691,1.5157,0;0,1.007,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;.7545,5.6172,0;-.4747,4.3969,0;1.9013,3.2329,0;1.1967,3.9425,0;;4.3605,2.5122,0;2.6058,2.5232,0;.4922,4.6522,0;2.6073,-.4996,0;5.6558,-.25,0;5.6544,1.2619,0;.8691,2.0157,0;-.4338,1.2557,0;.8689,-.9983,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;1.237,5.486,0;.272,5.7483,0;.8857,6.0997,0;-.6023,4.8803,0;-.347,3.9135,0;-.9581,4.2692,0;2.2561,3.5851,0;1.5464,2.8806,0;1.5516,4.2948,0;.8419,3.5903,0;
Duplicates	CHEMBL102760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102760_p0.sdf