CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193050_p0_t0 (2535507)

Formula C₂₁H₂₄ClN₃O

MW 369.89

InChIKey BUIWRENFDKVFSW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.754

PSA 36.86

MR 114.503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.60214

PM7_Total_Energy_ev -4023.14835

PM7_Electronic_Energy_ev -33379.37037

PM7_Dipole_Debye 3.30656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 389.56

PM7_COSMO_Volue_cubic_ang 443.9

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 2.7791214438359826

OPENEYE_Name 8-chloro-~{N}-[3-(1-piperidyl)propyl]benzo[b][1,4]benzoxazepin-6-amine

SMILES c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCCN4CCCCC4

Canonical_SMILES Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCCCN1CCCCC1

InChI 1/C21H24ClN3O/c22-16-9-10-19-17(15-16)21(24-18-7-2-3-8-20(18)26-19)23-11-6-14-25-12-4-1-5-13-25/h2-3,7-10,15H,1,4-6,11-14H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H24ClN3O/c22-16-9-10-19-17(15-16)21(24-18-7-2-3-8-20(18)26-19)23-11-6-14-25-12-4-1-5-13-25/h2-3,7-10,15H,1,4-6,11-14H2,(H,23,24)

AuxInfo 1/1/N:14,1,2,15,16,19,3,4,6,5,21,17,18,20,7,12,8,9,10,11,13,26,24,22,23,25/E:(4,5)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;s16;;s19;s19;s9d13;s17s18s20;s13s21;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;.377,7.0592,0;1.374,7.1376,0;-.0588,6.1591,0;1.9408,6.3074,0;.5081,5.329,0;2.6386,3.7473,0;2.0747,4.5731,0;3.2026,2.9215,0;2.3292,1.193,0;1.5108,5.399,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1043,7.1947,0;.4259,7.5568,0;1.2493,7.6218,0;1.8294,7.344,0;-.4168,5.8101,0;-.4644,6.4515,0;2.2978,6.6575,0;2.3482,6.0175,0;.6299,4.8441,0;.052,5.1239,0;3.0515,4.0293,0;2.2257,3.4654,0;1.6618,4.2912,0;2.4876,4.8551,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;

Duplicates CHEMBL5193050_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.sdf

Formula	C₂₁H₂₄ClN₃O
MW	369.89
InChIKey	BUIWRENFDKVFSW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.754
PSA	36.86
MR	114.503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.60214
PM7_Total_Energy_ev	-4023.14835
PM7_Electronic_Energy_ev	-33379.37037
PM7_Dipole_Debye	3.30656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	389.56
PM7_COSMO_Volue_cubic_ang	443.9
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	2.7791214438359826
OPENEYE_Name	8-chloro-~{N}-[3-(1-piperidyl)propyl]benzo[b][1,4]benzoxazepin-6-amine
SMILES	c1ccc2c(c1)N=C(c3cc(ccc3O2)Cl)NCCCN4CCCCC4
Canonical_SMILES	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)NCCCN1CCCCC1
InChI	1/C21H24ClN3O/c22-16-9-10-19-17(15-16)21(24-18-7-2-3-8-20(18)26-19)23-11-6-14-25-12-4-1-5-13-25/h2-3,7-10,15H,1,4-6,11-14H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H24ClN3O/c22-16-9-10-19-17(15-16)21(24-18-7-2-3-8-20(18)26-19)23-11-6-14-25-12-4-1-5-13-25/h2-3,7-10,15H,1,4-6,11-14H2,(H,23,24)
AuxInfo	1/1/N:14,1,2,15,16,19,3,4,6,5,21,17,18,20,7,12,8,9,10,11,13,26,24,22,23,25/E:(4,5)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;s8;;s14;s14;s15;s16;;s19;s19;s9d13;s17s18s20;s13s21;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;5.6612,.0428,0;3.3333,1.1944,0;.377,7.0592,0;1.374,7.1376,0;-.0588,6.1591,0;1.9408,6.3074,0;.5081,5.329,0;2.6386,3.7473,0;2.0747,4.5731,0;3.2026,2.9215,0;2.3292,1.193,0;1.5108,5.399,0;3.7665,2.0957,0;2.8446,-1.0154,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1043,7.1947,0;.4259,7.5568,0;1.2493,7.6218,0;1.8294,7.344,0;-.4168,5.8101,0;-.4644,6.4515,0;2.2978,6.6575,0;2.3482,6.0175,0;.6299,4.8441,0;.052,5.1239,0;3.0515,4.0293,0;2.2257,3.4654,0;1.6618,4.2912,0;2.4876,4.8551,0;3.6155,3.2035,0;2.7897,2.6395,0;4.2651,2.1334,0;
Duplicates	CHEMBL5193050_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193050_p0_t0.sdf