CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197076_p0 (2539925)

Formula C₃₀H₃₅N₃O

MW 453.63

InChIKey RRSIEECFZBTGLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.7131

PSA 20.64

MR 148.63

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.76309

PM7_Total_Energy_ev -5009.11015

PM7_Electronic_Energy_ev -51820.94558

PM7_Dipole_Debye 2.8549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 447.15

PM7_COSMO_Volue_cubic_ang 602.54

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -3.9835

PM7_Electronigativity_ev 3.9835

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 1.9675477061376316

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-methoxy-indole

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4ccc(c5)OC

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI 1/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3

InChI_3D 1S/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3

AuxInfo 1/0/N:25,1,2,3,4,5,6,27,26,7,8,9,10,12,11,13,29,28,15,21,22,23,24,14,17,18,16,20,19,30,32,31,33,34/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)(22,23)(25,26)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s13s14;d7s8;d9s10;s11d16;s12d14;;;s21;s22;;;s26;s26;s27;s17s18;s15s19s28;s21s22s29;s23s24s30;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:6.5627,13.2247,0;8.9771,8.4864,0;7.2341,12.4835,0;5.584,13.0197,0;8.2359,7.8151,0;8.772,9.4652,0;6.9234,11.5275,0;5.2734,12.0636,0;7.2799,8.1257,0;7.816,9.7758,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.9415,11.3127,0;7.0651,9.1076,0;1.736,1.0058,0;;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;5.4008,9.6484,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;-.8653,-.5013,0;6.7172,13.7003,0;9.4526,8.3319,0;7.723,12.5882,0;5.2499,13.3917,0;8.3406,7.3262,0;9.1441,9.7992,0;7.2591,11.1569,0;4.784,11.9611,0;6.9093,7.79,0;7.7135,10.2652,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;4.9252,9.8029,0;

Duplicates CHEMBL5197076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.sdf

Formula	C₃₀H₃₅N₃O
MW	453.63
InChIKey	RRSIEECFZBTGLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.7131
PSA	20.64
MR	148.63
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.76309
PM7_Total_Energy_ev	-5009.11015
PM7_Electronic_Energy_ev	-51820.94558
PM7_Dipole_Debye	2.8549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	447.15
PM7_COSMO_Volue_cubic_ang	602.54
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-3.9835
PM7_Electronigativity_ev	3.9835
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	1.9675477061376316
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-5-methoxy-indole
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4ccc(c5)OC
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI	1/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3
InChI_3D	1S/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3
AuxInfo	1/0/N:25,1,2,3,4,5,6,27,26,7,8,9,10,12,11,13,29,28,15,21,22,23,24,14,17,18,16,20,19,30,32,31,33,34/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)(22,23)(25,26)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s13s14;d7s8;d9s10;s11d16;s12d14;;;s21;s22;;;s26;s26;s27;s17s18;s15s19s28;s21s22s29;s23s24s30;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:6.5627,13.2247,0;8.9771,8.4864,0;7.2341,12.4835,0;5.584,13.0197,0;8.2359,7.8151,0;8.772,9.4652,0;6.9234,11.5275,0;5.2734,12.0636,0;7.2799,8.1257,0;7.816,9.7758,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.9415,11.3127,0;7.0651,9.1076,0;1.736,1.0058,0;;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;5.4008,9.6484,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;-.8653,-.5013,0;6.7172,13.7003,0;9.4526,8.3319,0;7.723,12.5882,0;5.2499,13.3917,0;8.3406,7.3262,0;9.1441,9.7992,0;7.2591,11.1569,0;4.784,11.9611,0;6.9093,7.79,0;7.7135,10.2652,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;4.9252,9.8029,0;
Duplicates	CHEMBL5197076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p0.sdf