CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31862_m1_s0_p0 (9848)

Formula C₂₈H₃₀FN₃OS

MW 475.62

InChIKey WFNRNNUZFPVBSM-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.6332

PSA 60.88

MR 143.63

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.30757

PM7_Total_Energy_ev -5339.67618

PM7_Electronic_Energy_ev -51239.13291

PM7_Dipole_Debye 3.03649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 448.07

PM7_COSMO_Volue_cubic_ang 584.63

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.3286460326572267

OPENEYE_Name ~{N}-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide

SMILES c1ccc2c(c1)CSc3ccccc3C2NC(=O)CCCN4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)CCCC(=O)N[C@@H]1c2ccccc2SCc2c1cccc2

InChI 1/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)/f/h30H

InChI_3D 1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)/t28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,27,5,6,7,12,26,10,11,8,9,28,23,24,21,22,20,13,17,16,14,15,18,19,25,33,31,30,29,32,34/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;d8;s9;s4;d5;d6s13;d7;s8d9;s10d11;d12s15;;s13;;;s21;s22;s14s15;s19;s26;s27;s16s21s22;s23s24s28;s19s25;d19;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s31;/rC:-2.8574,6.8243,0;-2.0779,6.1892,0;2.0192,9.4235,0;1.5837,10.3353,0;-2.6989,7.8194,0;-1.1397,6.5491,0;1.4478,8.5875,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.5766,10.4113,0;-1.76,8.1715,0;-.9803,7.5364,0;.4435,8.6709,0;.8674,-1.4976,0;.8674,-3.508,0;.008,9.5827,0;.8674,5.5126,0;-1.7632,9.1797,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;1.7334,6.0126,0;.8674,-4.508,0;-.9794,9.8073,0;-3.3245,6.646,0;-2.1569,5.6954,0;2.5178,9.385,0;1.8661,10.7479,0;-3.0861,8.1357,0;-.7516,6.2338,0;1.6627,8.136,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;.3605,10.8622,0;-1.9812,9.6297,0;-2.2504,9.0671,0;-.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;.4886,7.6503,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,5.7626,0;

Duplicates ChEBI31862_m1_s0_p0;ChEBI177480_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.sdf

Formula	C₂₈H₃₀FN₃OS
MW	475.62
InChIKey	WFNRNNUZFPVBSM-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.6332
PSA	60.88
MR	143.63
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.30757
PM7_Total_Energy_ev	-5339.67618
PM7_Electronic_Energy_ev	-51239.13291
PM7_Dipole_Debye	3.03649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	448.07
PM7_COSMO_Volue_cubic_ang	584.63
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.3286460326572267
OPENEYE_Name	~{N}-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
SMILES	c1ccc2c(c1)CSc3ccccc3C2NC(=O)CCCN4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)CCCC(=O)N[C@@H]1c2ccccc2SCc2c1cccc2
InChI	1/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)/f/h30H
InChI_3D	1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)/t28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,27,5,6,7,12,26,10,11,8,9,28,23,24,21,22,20,13,17,16,14,15,18,19,25,33,31,30,29,32,34/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;d8;s9;s4;d5;d6s13;d7;s8d9;s10d11;d12s15;;s13;;;s21;s22;s14s15;s19;s26;s27;s16s21s22;s23s24s28;s19s25;d19;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s31;/rC:-2.8574,6.8243,0;-2.0779,6.1892,0;2.0192,9.4235,0;1.5837,10.3353,0;-2.6989,7.8194,0;-1.1397,6.5491,0;1.4478,8.5875,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.5766,10.4113,0;-1.76,8.1715,0;-.9803,7.5364,0;.4435,8.6709,0;.8674,-1.4976,0;.8674,-3.508,0;.008,9.5827,0;.8674,5.5126,0;-1.7632,9.1797,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;1.7334,6.0126,0;.8674,-4.508,0;-.9794,9.8073,0;-3.3245,6.646,0;-2.1569,5.6954,0;2.5178,9.385,0;1.8661,10.7479,0;-3.0861,8.1357,0;-.7516,6.2338,0;1.6627,8.136,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;.3605,10.8622,0;-1.9812,9.6297,0;-2.2504,9.0671,0;-.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;.4886,7.6503,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,5.7626,0;
Duplicates	ChEBI31862_m1_s0_p0;ChEBI177480_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p0.sdf