CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108480_s0_p0 (9078)

Formula C₂₃H₃₁ClN₂O

MW 386.96

InChIKey VUYOCXNTVLFCAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.1442

PSA 35.5

MR 118.656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.3938

PM7_Total_Energy_ev -4177.91049

PM7_Electronic_Energy_ev -35340.56337

PM7_Dipole_Debye 4.04688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 439.13

PM7_COSMO_Volue_cubic_ang 493.89

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.405901123919308

OPENEYE_Name (3~{S},5~{R})-8-chloro-3-[6-(methylamino)hexyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCCCCCNC)Cl)O

Canonical_SMILES CNCCCCCCN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O

InChI 1/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3

InChI_3D 1S/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:17,19,18,1,2,3,21,20,4,5,13,23,22,14,7,6,15,8,10,9,16,12,11,27,25,24,26/E:(5,6)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;s18;s18;s19;s20;s21;s14s15s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-7.4994,.8715,0;-3,.0022,0;-4,.0029,0;-2,.0015,0;-5,.0036,0;-1,.0007,0;-6,.0044,0;;-7,.0051,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;1.734,3.5159,0;-.6128,2.3909,0;3.0903,1.506,0;3.0816,-1.5052,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-7.9326,.6218,0;-7.0662,1.1212,0;-7.7491,1.3047,0;-2.9996,.5022,0;-3.0004,-.4978,0;-4.0004,-.4971,0;-3.9996,.5029,0;-1.9996,.5015,0;-2.0004,-.4985,0;-5.0004,-.4964,0;-4.9996,.5036,0;-.9996,.5007,0;-1.0004,-.4993,0;-6.0004,-.4956,0;-5.9996,.5044,0;-7.2503,-.4277,0;4.8295,1.4945,0;

Duplicates CHEMBL108480_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.sdf

Formula	C₂₃H₃₁ClN₂O
MW	386.96
InChIKey	VUYOCXNTVLFCAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.1442
PSA	35.5
MR	118.656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.3938
PM7_Total_Energy_ev	-4177.91049
PM7_Electronic_Energy_ev	-35340.56337
PM7_Dipole_Debye	4.04688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	439.13
PM7_COSMO_Volue_cubic_ang	493.89
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.405901123919308
OPENEYE_Name	(3~{S},5~{R})-8-chloro-3-[6-(methylamino)hexyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCCCCCNC)Cl)O
Canonical_SMILES	CNCCCCCCN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O
InChI	1/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3
InChI_3D	1S/C23H31ClN2O/c1-25-12-7-2-3-8-13-26-14-11-19-15-22(24)23(27)16-20(19)21(17-26)18-9-5-4-6-10-18/h4-6,9-10,15-16,21,25,27H,2-3,7-8,11-14,17H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:17,19,18,1,2,3,21,20,4,5,13,23,22,14,7,6,15,8,10,9,16,12,11,27,25,24,26/E:(5,6)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;;s8s9s15;;;s18;s18;s19;s20;s21;s14s15s22;s17s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;1.2353,3.5527,0;-.3292,2.8027,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-7.4994,.8715,0;-3,.0022,0;-4,.0029,0;-2,.0015,0;-5,.0036,0;-1,.0007,0;-6,.0044,0;;-7,.0051,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;1.734,3.5159,0;-.6128,2.3909,0;3.0903,1.506,0;3.0816,-1.5052,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-7.9326,.6218,0;-7.0662,1.1212,0;-7.7491,1.3047,0;-2.9996,.5022,0;-3.0004,-.4978,0;-4.0004,-.4971,0;-3.9996,.5029,0;-1.9996,.5015,0;-2.0004,-.4985,0;-5.0004,-.4964,0;-4.9996,.5036,0;-.9996,.5007,0;-1.0004,-.4993,0;-6.0004,-.4956,0;-5.9996,.5044,0;-7.2503,-.4277,0;4.8295,1.4945,0;
Duplicates	CHEMBL108480_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108480_s0_p0.sdf