CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105763_p7 (5992)

Formula C₂₉H₃₆Cl₂N₃O

MW 513.53

InChIKey XJLDDZIBCMCXGL-FGGOZASCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.57

logP 6.8992

PSA 29.68

MR 156.67

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.52608

PM7_Total_Energy_ev -5429.90561

PM7_Electronic_Energy_ev -52665.39273

PM7_Dipole_Debye 19.86176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.285

PM7_LUMO_Energy_ev -3.834

PM7_COSMO_Area_square_ang 529.4

PM7_COSMO_Volue_cubic_ang 625.43

PM7_Electron_Affinity_ev 3.834

PM7_Ionization_Energy_ev 10.285

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -7.0595

PM7_Electronigativity_ev 7.0595

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 7.725397651526895

OPENEYE_Name 3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]propan-1-one

SMILES c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC1CCCCC1)c(n2C)c1ccc(cc1)Cl

InChI 1/C29H35Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h7-11,13,19,21H,2-6,12,14-18,20H2,1H3/p+1/fC29H36Cl2N3O/h33H/q+1

InChI_3D 1S/C29H35Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h7-11,13,19,21H,2-6,12,14-18,20H2,1H3/p+1

AuxInfo 1/1/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,29,25,9,12,13,10,8,11,15,14,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s25;s11s14s26;s15s21s22;s23s24s29;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;11.6188,-2.5609,0;10.9517,-3.306,0;11.3126,-1.6089,0;9.9685,-3.0969,0;10.3294,-1.3998,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.6523,-2.1428,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.1087,-2.9672,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;12.0605,-2.3267,0;11.9269,-2.9547,0;11.3762,-3.5701,0;10.7648,-3.7697,0;11.3306,-1.1092,0;11.8079,-1.5403,0;9.952,-3.5966,0;9.4736,-3.1684,0;9.9064,-1.1332,0;10.5176,-.9366,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;9.3453,-1.7481,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;6.8722,-4.1863,0;

Duplicates CHEMBL105763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.sdf

Formula	C₂₉H₃₆Cl₂N₃O
MW	513.53
InChIKey	XJLDDZIBCMCXGL-FGGOZASCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.57
logP	6.8992
PSA	29.68
MR	156.67
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.52608
PM7_Total_Energy_ev	-5429.90561
PM7_Electronic_Energy_ev	-52665.39273
PM7_Dipole_Debye	19.86176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.285
PM7_LUMO_Energy_ev	-3.834
PM7_COSMO_Area_square_ang	529.4
PM7_COSMO_Volue_cubic_ang	625.43
PM7_Electron_Affinity_ev	3.834
PM7_Ionization_Energy_ev	10.285
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-7.0595
PM7_Electronigativity_ev	7.0595
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	7.725397651526895
OPENEYE_Name	3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]-1-[4-(cyclohexylmethyl)piperazin-4-ium-1-yl]propan-1-one
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2C)Cl)CCC(=O)N4CC[NH+](CC4)CC5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)CC1CCCCC1)c(n2C)c1ccc(cc1)Cl
InChI	1/C29H35Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h7-11,13,19,21H,2-6,12,14-18,20H2,1H3/p+1/fC29H36Cl2N3O/h33H/q+1
InChI_3D	1S/C29H35Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h7-11,13,19,21H,2-6,12,14-18,20H2,1H3/p+1
AuxInfo	1/1/N:26,16,17,18,19,20,1,2,4,5,6,27,3,28,23,24,21,22,7,29,25,9,12,13,10,8,11,15,14,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s16;s16;s17;s18;;;s21;s22;s19s20;;s10;s15s27;s25;s11s14s26;s15s21s22;s23s24s29;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;11.6188,-2.5609,0;10.9517,-3.306,0;11.3126,-1.6089,0;9.9685,-3.0969,0;10.3294,-1.3998,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;9.6523,-2.1428,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;8.1087,-2.9672,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;12.0605,-2.3267,0;11.9269,-2.9547,0;11.3762,-3.5701,0;10.7648,-3.7697,0;11.3306,-1.1092,0;11.8079,-1.5403,0;9.952,-3.5966,0;9.4736,-3.1684,0;9.9064,-1.1332,0;10.5176,-.9366,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;9.3453,-1.7481,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;8.3443,-3.4083,0;7.8731,-2.5262,0;6.8722,-4.1863,0;
Duplicates	CHEMBL105763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105763_p7.sdf