CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185748_p0_t0 (2527547)

Formula C₂₅H₂₈N₆O₂S

MW 476.6

InChIKey DTWMCCAJAUWLHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 4.466

PSA 106.61

MR 143.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.37031

PM7_Total_Energy_ev -5328.49555

PM7_Electronic_Energy_ev -50165.36551

PM7_Dipole_Debye 12.20382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 458.12

PM7_COSMO_Volue_cubic_ang 561.78

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 3.229384585728305

OPENEYE_Name 4-[3-(4-methylpiperazin-1-yl)propyl]-13-(4-nitrophenyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaene

SMILES c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCCN6CCN(CC6)C)[N+](=O)[O-]

Canonical_SMILES CN1CCN(CC1)CCCn1cc2c(c1)c1c(CC2)sc2n1cc(n2)c1ccc(cc1)[N](=O)O

InChI 1/C25H28N6O2S/c1-27-11-13-28(14-12-27)9-2-10-29-15-19-5-8-23-24(21(19)16-29)30-17-22(26-25(30)34-23)18-3-6-20(7-4-18)31(32)33/h3-4,6-7,15-17H,2,5,8-14H2,1H3

InChI_3D 1S/C25H29N6O2S/c1-27-11-13-28(14-12-27)9-2-10-29-15-19-5-8-23-24(21(19)16-29)30-17-22(26-25(30)34-23)18-3-6-20(7-4-18)31(32)33/h3-4,6-7,15-17H,2,5,8-14H2,1H3,(H,32,33)

AuxInfo 1/0/N:22,23,1,2,16,3,4,17,25,24,18,19,20,21,6,5,7,8,10,11,9,12,15,14,13,26,29,30,27,28,31,32,33,34/E:(3,4)(6,7)(11,12)(13,14)(32,33)/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d6s9;s3d4;d7s8;;s9;d14;s10;s15s16;;;s18;s19;;;s23;s23;s12d13;s5s6s24;s7s13s14;s18s19s22;s20s21s25;s11;s31;d31;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.0082,9.168,0;5.8268,7.4425,0;7.0079,9.0629,0;6.8265,7.3374,0;1.6764,6.1004,0;.0584,6.1004,0;3.7591,7.7186,0;5.4227,8.3573,0;1.3674,7.0514,0;.3674,7.0514,0;7.4221,8.1471,0;4.4282,8.4618,0;2.9501,9.1199,0;1.8674,7.9175,0;1.3674,8.7835,0;-.1326,7.9175,0;.3674,8.7835,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;3.9282,9.3278,0;.8674,5.5126,0;2.8455,8.1254,0;.8674,-.4976,0;.8674,1.5126,0;8.4167,8.0426,0;9.0044,8.8516,0;8.8234,7.129,0;2.0365,9.5266,0;5.8042,9.6245,0;5.5324,7.0384,0;7.3006,9.4683,0;7.0286,6.8801,0;2.1519,5.9459,0;-.4171,5.9459,0;3.863,7.2296,0;-.5156,7.5961,0;-.5156,8.2389,0;-.1024,8.9545,0;.4542,9.2759,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5185748_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.sdf

Formula	C₂₅H₂₈N₆O₂S
MW	476.6
InChIKey	DTWMCCAJAUWLHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	4.466
PSA	106.61
MR	143.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.37031
PM7_Total_Energy_ev	-5328.49555
PM7_Electronic_Energy_ev	-50165.36551
PM7_Dipole_Debye	12.20382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	458.12
PM7_COSMO_Volue_cubic_ang	561.78
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	3.229384585728305
OPENEYE_Name	4-[3-(4-methylpiperazin-1-yl)propyl]-13-(4-nitrophenyl)-10-thia-4,12,15-triazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-1(9),2,5,11,13-pentaene
SMILES	c1cc(ccc1c2cn3c(n2)sc4c3-c5cn(cc5CC4)CCCN6CCN(CC6)C)[N+](=O)[O-]
Canonical_SMILES	CN1CCN(CC1)CCCn1cc2c(c1)c1c(CC2)sc2n1cc(n2)c1ccc(cc1)[N](=O)O
InChI	1/C25H28N6O2S/c1-27-11-13-28(14-12-27)9-2-10-29-15-19-5-8-23-24(21(19)16-29)30-17-22(26-25(30)34-23)18-3-6-20(7-4-18)31(32)33/h3-4,6-7,15-17H,2,5,8-14H2,1H3
InChI_3D	1S/C25H29N6O2S/c1-27-11-13-28(14-12-27)9-2-10-29-15-19-5-8-23-24(21(19)16-29)30-17-22(26-25(30)34-23)18-3-6-20(7-4-18)31(32)33/h3-4,6-7,15-17H,2,5,8-14H2,1H3,(H,32,33)
AuxInfo	1/0/N:22,23,1,2,16,3,4,17,25,24,18,19,20,21,6,5,7,8,10,11,9,12,15,14,13,26,29,30,27,28,31,32,33,34/E:(3,4)(6,7)(11,12)(13,14)(32,33)/CRV:31.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;d6s9;s3d4;d7s8;;s9;d14;s10;s15s16;;;s18;s19;;;s23;s23;s12d13;s5s6s24;s7s13s14;s18s19s22;s20s21s25;s11;s31;d31;s13s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.0082,9.168,0;5.8268,7.4425,0;7.0079,9.0629,0;6.8265,7.3374,0;1.6764,6.1004,0;.0584,6.1004,0;3.7591,7.7186,0;5.4227,8.3573,0;1.3674,7.0514,0;.3674,7.0514,0;7.4221,8.1471,0;4.4282,8.4618,0;2.9501,9.1199,0;1.8674,7.9175,0;1.3674,8.7835,0;-.1326,7.9175,0;.3674,8.7835,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,4.5126,0;.8674,2.5126,0;3.9282,9.3278,0;.8674,5.5126,0;2.8455,8.1254,0;.8674,-.4976,0;.8674,1.5126,0;8.4167,8.0426,0;9.0044,8.8516,0;8.8234,7.129,0;2.0365,9.5266,0;5.8042,9.6245,0;5.5324,7.0384,0;7.3006,9.4683,0;7.0286,6.8801,0;2.1519,5.9459,0;-.4171,5.9459,0;3.863,7.2296,0;-.5156,7.5961,0;-.5156,8.2389,0;-.1024,8.9545,0;.4542,9.2759,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5185748_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185748_p0_t0.sdf