CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31862_m1_s0_p7 (9849)

Formula C₂₈H₃₁FN₃OS

MW 476.63

InChIKey WFNRNNUZFPVBSM-PRMBXCAYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.8474

PSA 62.08

MR 144.592

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.53486

PM7_Total_Energy_ev -5347.17911

PM7_Electronic_Energy_ev -52410.14613

PM7_Dipole_Debye 13.605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -3.148

PM7_COSMO_Area_square_ang 441.5

PM7_COSMO_Volue_cubic_ang 586.2

PM7_Electron_Affinity_ev 3.148

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -6.8585

PM7_Electronigativity_ev 6.8585

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 6.338636605578763

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

SMILES c1ccc2c(c1)CSc3ccccc3C2NC(=O)CCC[NH+]4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CC[NH+](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)/p+1/fC28H31FN3OS/h30-31H/q+1

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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.8867,3.7489,0;-4.8813,3.7653,0;-3.8315,8.8786,0;-4.7521,9.2954,0;-6.4065,4.612,0;-4.3957,4.6451,0;-3.73,7.871,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-5.5713,8.7047,0;-5.9153,5.4862,0;-4.9098,5.5028,0;-4.5518,7.2878,0;.8674,-1.4976,0;.8674,-3.508,0;-5.4724,7.7046,0;-2.1928,5.1454,0;-6.5673,6.2552,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-1.8526,6.0858,0;.8674,-4.508,0;-6.3722,7.2402,0;-6.1291,3.3115,0;-4.6236,3.3368,0;-3.4255,9.1703,0;-4.8019,9.7929,0;-6.9065,4.6045,0;-3.8957,4.654,0;-3.2748,7.6642,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-6.0271,8.9102,0;-7.024,6.4589,0;-6.8674,5.8553,0;-.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;-3.8598,6.5363,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-3.3474,4.4997,0;1.1895,1.895,0;

Duplicates ChEBI31862_m1_s0_p7;ChEBI177480_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.sdf

Formula	C₂₈H₃₁FN₃OS
MW	476.63
InChIKey	WFNRNNUZFPVBSM-PRMBXCAYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.8474
PSA	62.08
MR	144.592
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.53486
PM7_Total_Energy_ev	-5347.17911
PM7_Electronic_Energy_ev	-52410.14613
PM7_Dipole_Debye	13.605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-3.148
PM7_COSMO_Area_square_ang	441.5
PM7_COSMO_Volue_cubic_ang	586.2
PM7_Electron_Affinity_ev	3.148
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-6.8585
PM7_Electronigativity_ev	6.8585
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	6.338636605578763
OPENEYE_Name	~{N}-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]butanamide
SMILES	c1ccc2c(c1)CSc3ccccc3C2NC(=O)CCC[NH+]4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CC[NH+](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)/p+1/fC28H31FN3OS/h30-31H/q+1
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)/p+1/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.8867,3.7489,0;-4.8813,3.7653,0;-3.8315,8.8786,0;-4.7521,9.2954,0;-6.4065,4.612,0;-4.3957,4.6451,0;-3.73,7.871,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-5.5713,8.7047,0;-5.9153,5.4862,0;-4.9098,5.5028,0;-4.5518,7.2878,0;.8674,-1.4976,0;.8674,-3.508,0;-5.4724,7.7046,0;-2.1928,5.1454,0;-6.5673,6.2552,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.3048,6.3083,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-1.8526,6.0858,0;.8674,-4.508,0;-6.3722,7.2402,0;-6.1291,3.3115,0;-4.6236,3.3368,0;-3.4255,9.1703,0;-4.8019,9.7929,0;-6.9065,4.6045,0;-3.8957,4.654,0;-3.2748,7.6642,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-6.0271,8.9102,0;-7.024,6.4589,0;-6.8674,5.8553,0;-.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;-3.8598,6.5363,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-3.3474,4.4997,0;1.1895,1.895,0;
Duplicates	ChEBI31862_m1_s0_p7;ChEBI177480_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31862_m1_s0_p7.sdf