CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192367_p7 (2534739)

Formula C₃₁H₃₉N₄O

MW 483.68

InChIKey KLZWBFTXUIUAEI-FTHVHWPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.004

PSA 46.94

MR 159.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.43184

PM7_Total_Energy_ev -5367.31656

PM7_Electronic_Energy_ev -51988.92273

PM7_Dipole_Debye 21.56649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -3.558

PM7_COSMO_Area_square_ang 523.65

PM7_COSMO_Volue_cubic_ang 618.69

PM7_Electron_Affinity_ev 3.558

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 6.052

PM7_Global_Hardness_ev 3.026

PM7_Global_Softness_ev 0.3304692663582287

PM7_Chemical_Potential_ev -6.584

PM7_Electronigativity_ev 6.584

PM7_Back_Donation_Energy_ev -0.7565

PM7_Electrophilicity_ev 7.162765366820886

OPENEYE_Name (~{S})-2-[4-(9~{H}-carbazol-2-yl)piperazin-1-yl]ethyl-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-ammonium

SMILES c1ccc2c(c1)c3ccc(cc3[nH]2)N4CCN(CC4)CC[NH+](C5Cc6cccc(c6CC5)O)CCC

Canonical_SMILES CCC[N@H+]([C@H]1CCc2c(C1)cccc2O)CCN1CCN(CC1)c1ccc2c(c1)[nH]c1c2cccc1

InChI 1/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/p+1/fC31H39N4O/h34H/q+1

InChI_3D 1S/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,6,4,7,9,21,8,20,5,30,29,24,25,31,22,23,19,10,13,26,17,14,11,12,15,16,18,32,34,35,33,36/E:(16,17)(19,20)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;s3;;d4;s5s11;s6;d13;d7s11;s10d12;s8d10;d9s14;s13;s14;s20;;;s22;s23;s19s21;;s27;;s28;s29;s15s16;s17s22s23;s24s25s29;s26s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;s35;/rC:.3065,-.9587,0;;14.3646,-1.4404,0;1.2916,-1.175,0;3.631,-1.1862,0;13.4782,-.9657,0;.6786,.7423,0;4.6229,-.9863,0;15.2221,-.915,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;13.4577,.0397,0;14.3146,.5662,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;15.1932,.0851,0;12.5736,.5129,0;14.2872,1.5659,0;13.4049,2.0467,0;6.2382,1.1226,0;6.5838,-.5775,0;7.2231,1.3228,0;7.5687,-.3772,0;12.548,1.5202,0;10.2354,4.1114,0;10.4347,3.1315,0;8.8732,.7731,0;10.6339,2.1515,0;9.8532,.9724,0;2.4666,1.122,0;5.9234,.1734,0;7.8933,.5739,0;10.8331,1.1716,0;16.046,.6073,0;-.0302,-1.3284,0;-.4884,.107,0;14.3791,-1.9402,0;1.4445,-1.651,0;3.4721,-1.6603,0;13.0518,-1.2269,0;.527,1.2188,0;4.954,-1.3609,0;15.6619,-1.153,0;4.4295,1.2094,0;12.4167,.0381,0;12.079,.5861,0;14.4462,2.0399,0;14.7817,1.4921,0;13.0735,2.4211,0;13.7164,2.4378,0;5.7435,1.1956,0;6.2247,1.6224,0;6.7665,-1.0429,0;6.1569,-.8379,0;7.039,1.7877,0;7.6485,1.5856,0;8.0629,-.4531,0;7.5808,-.8771,0;12.3645,1.9853,0;9.7455,4.0118,0;10.7254,4.2111,0;10.1358,4.6014,0;10.9246,3.2311,0;9.9447,3.0319,0;8.9728,.2832,0;8.7736,1.2631,0;11.1239,2.2511,0;10.1439,2.0519,0;9.7536,1.4623,0;9.9528,.4824,0;2.4659,1.622,0;16.0331,1.1071,0;10.9327,.6816,0;

Duplicates CHEMBL5192367_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.sdf

Formula	C₃₁H₃₉N₄O
MW	483.68
InChIKey	KLZWBFTXUIUAEI-FTHVHWPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.004
PSA	46.94
MR	159.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.43184
PM7_Total_Energy_ev	-5367.31656
PM7_Electronic_Energy_ev	-51988.92273
PM7_Dipole_Debye	21.56649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-3.558
PM7_COSMO_Area_square_ang	523.65
PM7_COSMO_Volue_cubic_ang	618.69
PM7_Electron_Affinity_ev	3.558
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	6.052
PM7_Global_Hardness_ev	3.026
PM7_Global_Softness_ev	0.3304692663582287
PM7_Chemical_Potential_ev	-6.584
PM7_Electronigativity_ev	6.584
PM7_Back_Donation_Energy_ev	-0.7565
PM7_Electrophilicity_ev	7.162765366820886
OPENEYE_Name	(~{S})-2-[4-(9~{H}-carbazol-2-yl)piperazin-1-yl]ethyl-[(2~{S})-5-hydroxytetralin-2-yl]-propyl-ammonium
SMILES	c1ccc2c(c1)c3ccc(cc3[nH]2)N4CCN(CC4)CC[NH+](C5Cc6cccc(c6CC5)O)CCC
Canonical_SMILES	CCC[N@H+]([C@H]1CCc2c(C1)cccc2O)CCN1CCN(CC1)c1ccc2c(c1)[nH]c1c2cccc1
InChI	1/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/p+1/fC31H39N4O/h34H/q+1
InChI_3D	1S/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,6,4,7,9,21,8,20,5,30,29,24,25,31,22,23,19,10,13,26,17,14,11,12,15,16,18,32,34,35,33,36/E:(16,17)(19,20)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;s3;;d4;s5s11;s6;d13;d7s11;s10d12;s8d10;d9s14;s13;s14;s20;;;s22;s23;s19s21;;s27;;s28;s29;s15s16;s17s22s23;s24s25s29;s26s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;s35;/rC:.3065,-.9587,0;;14.3646,-1.4404,0;1.2916,-1.175,0;3.631,-1.1862,0;13.4782,-.9657,0;.6786,.7423,0;4.6229,-.9863,0;15.2221,-.915,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;13.4577,.0397,0;14.3146,.5662,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;15.1932,.0851,0;12.5736,.5129,0;14.2872,1.5659,0;13.4049,2.0467,0;6.2382,1.1226,0;6.5838,-.5775,0;7.2231,1.3228,0;7.5687,-.3772,0;12.548,1.5202,0;10.2354,4.1114,0;10.4347,3.1315,0;8.8732,.7731,0;10.6339,2.1515,0;9.8532,.9724,0;2.4666,1.122,0;5.9234,.1734,0;7.8933,.5739,0;10.8331,1.1716,0;16.046,.6073,0;-.0302,-1.3284,0;-.4884,.107,0;14.3791,-1.9402,0;1.4445,-1.651,0;3.4721,-1.6603,0;13.0518,-1.2269,0;.527,1.2188,0;4.954,-1.3609,0;15.6619,-1.153,0;4.4295,1.2094,0;12.4167,.0381,0;12.079,.5861,0;14.4462,2.0399,0;14.7817,1.4921,0;13.0735,2.4211,0;13.7164,2.4378,0;5.7435,1.1956,0;6.2247,1.6224,0;6.7665,-1.0429,0;6.1569,-.8379,0;7.039,1.7877,0;7.6485,1.5856,0;8.0629,-.4531,0;7.5808,-.8771,0;12.3645,1.9853,0;9.7455,4.0118,0;10.7254,4.2111,0;10.1358,4.6014,0;10.9246,3.2311,0;9.9447,3.0319,0;8.9728,.2832,0;8.7736,1.2631,0;11.1239,2.2511,0;10.1439,2.0519,0;9.7536,1.4623,0;9.9528,.4824,0;2.4659,1.622,0;16.0331,1.1071,0;10.9327,.6816,0;
Duplicates	CHEMBL5192367_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p7.sdf