CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183634_p0 (98437)

Formula C₂₄H₂₅FN₄O₂S

MW 452.55

InChIKey BJIPVHLRWSDKOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.0624

PSA 68.03

MR 135.78

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.83057

PM7_Total_Energy_ev -5261.94314

PM7_Electronic_Energy_ev -44310.29565

PM7_Dipole_Debye 5.40578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 437.69

PM7_COSMO_Volue_cubic_ang 509.88

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.4666791230692575

OPENEYE_Name (1~{R},3~{S})-3-[2-[(1~{R})-4-(6-fluoro-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethyl]-2$l^{6}-thia-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene 2,2-dioxide

SMILES c1cc2c3c(c1)N(S(=O)(=O)N3CCC2)CCN4CC=C(CC4)c5c[nH]c6c5ccc(c6)F

Canonical_SMILES Fc1ccc2c(c1)[nH]cc2C1=CCN(CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3

InChI 1/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2

InChI_3D 1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2

AuxInfo 1/0/N:1,20,3,17,4,5,2,15,19,22,18,21,24,23,6,7,16,10,14,8,9,11,12,13,31,25,28,27,26,29,30,32/E:(30,31)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d7s8;s3;s6d8;d4;d10s12;s5d6;;s9d15;s10;s15;s16;s17;s19;s20;;s23;s7s11;s13s22;s12s23;s18s21s24;;;s14;s26s27d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-4.8905,5.8263,0;.8707,-.4993,0;0,1.0089,0;-5.8895,5.8837,0;-5.7896,7.6258,0;-3.1746,7.8016,0;-4.336,6.6585,0;-3.34,6.8081,0;1.7371,0,0;-4.786,7.5593,0;.8707,1.5184,0;1.7393,1.0052,0;-6.339,6.7834,0;-1.6713,6.3494,0;-2.6385,6.0954,0;2.6039,-.5053,0;-.9662,5.633,0;-2.9078,5.1323,0;3.4805,-.0074,0;-2.2027,4.4159,0;3.4848,1.0014,0;.1746,3.2372,0;-.5268,3.9499,0;-4.0683,8.2657,0;2.6132,1.498,0;.8761,2.5245,0;-1.2283,4.6626,0;2.6375,3.506,0;3.6261,2.494,0;-7.3374,6.8407,0;2.6262,2.5061,0;-.4326,-.2506,0;-4.6672,5.3789,0;.8712,-.9993,0;-.4337,1.2576,0;-6.1645,5.4661,0;-6.013,8.0731,0;-2.7273,8.0251,0;-1.5388,6.8315,0;2.923,-.8903,0;2.2805,-.8867,0;-.6769,6.0408,0;-.5139,5.4198,0;-3.1983,4.7253,0;-3.3589,5.3481,0;3.9733,.0769,0;3.6486,-.4783,0;-1.9968,3.9603,0;-2.6151,4.1332,0;3.6547,1.4717,0;3.9771,.9141,0;.531,3.5879,0;-.1817,2.8865,0;-.8832,3.5992,0;-.1705,4.3006,0;-4.1426,8.7602,0;

Duplicates ChEBI183634_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.sdf

Formula	C₂₄H₂₅FN₄O₂S
MW	452.55
InChIKey	BJIPVHLRWSDKOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.0624
PSA	68.03
MR	135.78
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.83057
PM7_Total_Energy_ev	-5261.94314
PM7_Electronic_Energy_ev	-44310.29565
PM7_Dipole_Debye	5.40578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	437.69
PM7_COSMO_Volue_cubic_ang	509.88
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.4666791230692575
OPENEYE_Name	(1~{R},3~{S})-3-[2-[(1~{R})-4-(6-fluoro-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethyl]-2$l^{6}-thia-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILES	c1cc2c3c(c1)N(S(=O)(=O)N3CCC2)CCN4CC=C(CC4)c5c[nH]c6c5ccc(c6)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]cc2C1=CCN(CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3
InChI	1/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
InChI_3D	1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
AuxInfo	1/0/N:1,20,3,17,4,5,2,15,19,22,18,21,24,23,6,7,16,10,14,8,9,11,12,13,31,25,28,27,26,29,30,32/E:(30,31)/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d7s8;s3;s6d8;d4;d10s12;s5d6;;s9d15;s10;s15;s16;s17;s19;s20;;s23;s7s11;s13s22;s12s23;s18s21s24;;;s14;s26s27d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-4.8905,5.8263,0;.8707,-.4993,0;0,1.0089,0;-5.8895,5.8837,0;-5.7896,7.6258,0;-3.1746,7.8016,0;-4.336,6.6585,0;-3.34,6.8081,0;1.7371,0,0;-4.786,7.5593,0;.8707,1.5184,0;1.7393,1.0052,0;-6.339,6.7834,0;-1.6713,6.3494,0;-2.6385,6.0954,0;2.6039,-.5053,0;-.9662,5.633,0;-2.9078,5.1323,0;3.4805,-.0074,0;-2.2027,4.4159,0;3.4848,1.0014,0;.1746,3.2372,0;-.5268,3.9499,0;-4.0683,8.2657,0;2.6132,1.498,0;.8761,2.5245,0;-1.2283,4.6626,0;2.6375,3.506,0;3.6261,2.494,0;-7.3374,6.8407,0;2.6262,2.5061,0;-.4326,-.2506,0;-4.6672,5.3789,0;.8712,-.9993,0;-.4337,1.2576,0;-6.1645,5.4661,0;-6.013,8.0731,0;-2.7273,8.0251,0;-1.5388,6.8315,0;2.923,-.8903,0;2.2805,-.8867,0;-.6769,6.0408,0;-.5139,5.4198,0;-3.1983,4.7253,0;-3.3589,5.3481,0;3.9733,.0769,0;3.6486,-.4783,0;-1.9968,3.9603,0;-2.6151,4.1332,0;3.6547,1.4717,0;3.9771,.9141,0;.531,3.5879,0;-.1817,2.8865,0;-.8832,3.5992,0;-.1705,4.3006,0;-4.1426,8.7602,0;
Duplicates	ChEBI183634_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183634_p0.sdf