CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111135_s0_p0 (12090)

Formula C₂₆H₂₉ClN₂O

MW 420.98

InChIKey IFXQPNLRICTKMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.2822

PSA 26.71

MR 130.513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.71717

PM7_Total_Energy_ev -4518.60159

PM7_Electronic_Energy_ev -41343.35619

PM7_Dipole_Debye 4.5107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 435.67

PM7_COSMO_Volue_cubic_ang 531.18

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.2647073563358036

OPENEYE_Name (3~{R},5~{R})-8-chloro-3-[2-[2-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCc4ccccc4N(C)C)Cl)O

Canonical_SMILES CN(c1ccccc1CCN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C

InChI 1/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3

InChI_3D 1S/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/t23-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,4,5,6,7,8,9,25,19,26,20,11,10,21,12,15,14,13,22,18,16,17,30,28,27,29/E:(1,2)(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;d9s15;s10;s11d17;s14;s19;;s12s13s21;;;s15;s25;s20s21s26;s16s23s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;-4.5007,-.8688,0;-5.0051,-.0053,0;1.2353,3.5527,0;-.3292,2.8027,0;-3.5007,-.8695,0;-4.5045,.8663,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-3.4994,.8745,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-3.5032,2.6066,0;-2.0013,1.7439,0;-2,.0015,0;-1,.0007,0;;-3.0013,1.7416,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;-4.7497,-1.3024,0;-5.5051,-.0071,0;1.734,3.5159,0;-.6128,2.3909,0;-3.2503,-1.3023,0;-4.7567,1.2981,0;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;-3.9357,2.3556,0;-3.0708,2.8575,0;-3.7542,3.039,0;-2.0024,2.2439,0;-2.0002,1.2439,0;-1.5013,1.745,0;-1.9996,.5015,0;-2.0004,-.4985,0;-.9996,.5007,0;-1.0004,-.4993,0;4.8295,1.4945,0;

Duplicates CHEMBL111135_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.sdf

Formula	C₂₆H₂₉ClN₂O
MW	420.98
InChIKey	IFXQPNLRICTKMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.2822
PSA	26.71
MR	130.513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.71717
PM7_Total_Energy_ev	-4518.60159
PM7_Electronic_Energy_ev	-41343.35619
PM7_Dipole_Debye	4.5107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	435.67
PM7_COSMO_Volue_cubic_ang	531.18
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.2647073563358036
OPENEYE_Name	(3~{R},5~{R})-8-chloro-3-[2-[2-(dimethylamino)phenyl]ethyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCN(C2)CCc4ccccc4N(C)C)Cl)O
Canonical_SMILES	CN(c1ccccc1CCN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O)C
InChI	1/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3
InChI_3D	1S/C26H29ClN2O/c1-28(2)25-11-7-6-10-20(25)12-14-29-15-13-21-16-24(27)26(30)17-22(21)23(18-29)19-8-4-3-5-9-19/h3-11,16-17,23,30H,12-15,18H2,1-2H3/t23-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,4,5,6,7,8,9,25,19,26,20,11,10,21,12,15,14,13,22,18,16,17,30,28,27,29/E:(1,2)(4,5)(8,9)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;d9s15;s10;s11d17;s14;s19;;s12s13s21;;;s15;s25;s20s21s26;s16s23s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-.1965,4.5327,0;.8008,4.4591,0;-.7637,3.7091,0;-4.5007,-.8688,0;-5.0051,-.0053,0;1.2353,3.5527,0;-.3292,2.8027,0;-3.5007,-.8695,0;-4.5045,.8663,0;3.0895,1.006,0;3.0837,-1.0052,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-3,.0022,0;-3.4994,.8745,0;3.9596,.4979,0;3.9567,-.5076,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;-3.5032,2.6066,0;-2.0013,1.7439,0;-2,.0015,0;-1,.0007,0;;-3.0013,1.7416,0;4.8276,.9945,0;4.8206,-1.0112,0;-.4126,4.9836,0;1.0826,4.8721,0;-1.2622,3.7481,0;-4.7497,-1.3024,0;-5.5051,-.0071,0;1.734,3.5159,0;-.6128,2.3909,0;-3.2503,-1.3023,0;-4.7567,1.2981,0;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;-3.9357,2.3556,0;-3.0708,2.8575,0;-3.7542,3.039,0;-2.0024,2.2439,0;-2.0002,1.2439,0;-1.5013,1.745,0;-1.9996,.5015,0;-2.0004,-.4985,0;-.9996,.5007,0;-1.0004,-.4993,0;4.8295,1.4945,0;
Duplicates	CHEMBL111135_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111135_s0_p0.sdf