CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191856_p7 (2534199)

Formula C₁₉H₃₀BrN₂O

MW 382.36

InChIKey ZZGFDLNZKJPSSW-FHHKOCHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

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 3.62

logP 3.3928

PSA 27.91

MR 108.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.6818

PM7_Total_Energy_ev -3622.88354

PM7_Electronic_Energy_ev -30539.49878

PM7_Dipole_Debye 5.69354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.961

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 361.85

PM7_COSMO_Volue_cubic_ang 440.18

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 11.961

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 6.929827125790584

OPENEYE_Name (1~{S},2~{S})-2-[4-[3-(2-bromophenyl)propyl]piperazin-4-ium-1-yl]cyclohexanol

SMILES c1ccc(c(c1)CCC[NH+]2CCN(CC2)C3CCCCC3O)Br

Canonical_SMILES O[C@H]1CCCC[C@@H]1N1CC[N@H+](CC1)CCCc1ccccc1Br

InChI 1/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/p+1/fC19H30BrN2O/h21H/q+1

InChI_3D 1S/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/p+1/t18-,19-/m0/s1

AuxInfo 1/1/N:1,2,7,8,18,3,17,4,9,10,19,13,14,11,12,5,6,15,16,23,21,20,22/E:(12,13)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s18;s11s12s15;s13s14s19;s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:-3.8262,5.7308,0;-3.4915,6.6732,0;-3.1819,4.966,0;-2.5025,6.8526,0;-2.1928,5.1454,0;-1.8481,6.0896,0;.5729,-3.9576,0;-.4131,-3.7906,0;1.2149,-3.1908,0;-.7606,-2.8474,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1221,-2.0711,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;-.8641,6.268,0;-4.3182,5.6416,0;-3.8153,7.0542,0;-3.3513,4.4956,0;-2.3351,7.3237,0;1.0066,-4.2063,0;.4042,-4.4282,0;-.4102,-4.2906,0;-.9051,-3.8799,0;1.6472,-2.9395,0;1.5371,-3.5732,0;-1.1922,-3.1,0;-1.085,-2.4669,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3596,-2.1598,0;.048,-1.6009,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0743,-1.4576,0;1.1895,1.895,0;

Duplicates CHEMBL5191856_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.sdf

Formula	C₁₉H₃₀BrN₂O
MW	382.36
InChIKey	ZZGFDLNZKJPSSW-FHHKOCHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
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	3.62
logP	3.3928
PSA	27.91
MR	108.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.6818
PM7_Total_Energy_ev	-3622.88354
PM7_Electronic_Energy_ev	-30539.49878
PM7_Dipole_Debye	5.69354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.961
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	361.85
PM7_COSMO_Volue_cubic_ang	440.18
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	11.961
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	6.929827125790584
OPENEYE_Name	(1~{S},2~{S})-2-[4-[3-(2-bromophenyl)propyl]piperazin-4-ium-1-yl]cyclohexanol
SMILES	c1ccc(c(c1)CCC[NH+]2CCN(CC2)C3CCCCC3O)Br
Canonical_SMILES	O[C@H]1CCCC[C@@H]1N1CC[N@H+](CC1)CCCc1ccccc1Br
InChI	1/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/p+1/fC19H30BrN2O/h21H/q+1
InChI_3D	1S/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/p+1/t18-,19-/m0/s1
AuxInfo	1/1/N:1,2,7,8,18,3,17,4,9,10,19,13,14,11,12,5,6,15,16,23,21,20,22/E:(12,13)(14,15)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s18;s11s12s15;s13s14s19;s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s22;s21;/rC:-3.8262,5.7308,0;-3.4915,6.6732,0;-3.1819,4.966,0;-2.5025,6.8526,0;-2.1928,5.1454,0;-1.8481,6.0896,0;.5729,-3.9576,0;-.4131,-3.7906,0;1.2149,-3.1908,0;-.7606,-2.8474,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1221,-2.0711,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;-.8641,6.268,0;-4.3182,5.6416,0;-3.8153,7.0542,0;-3.3513,4.4956,0;-2.3351,7.3237,0;1.0066,-4.2063,0;.4042,-4.4282,0;-.4102,-4.2906,0;-.9051,-3.8799,0;1.6472,-2.9395,0;1.5371,-3.5732,0;-1.1922,-3.1,0;-1.085,-2.4669,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3596,-2.1598,0;.048,-1.6009,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0743,-1.4576,0;1.1895,1.895,0;
Duplicates	CHEMBL5191856_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p7.sdf