CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195296 (2537992)

Formula C₂₇H₃₂ClN₃O

MW 450.02

InChIKey CYKQZOJQKWIDDD-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 6.2978

PSA 72.03

MR 130.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.30294

PM7_Total_Energy_ev -4869.65076

PM7_Electronic_Energy_ev -47807.58806

PM7_Dipole_Debye 1.51537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 432.79

PM7_COSMO_Volue_cubic_ang 545.79

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.6066331480397893

OPENEYE_Name (1~{R},2~{S},10~{S},13~{S},14~{R},17~{S})-7-amino-5-(2-chlorophenyl)-10,14-dimethyl-6,8-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8,19-tetraen-17-ol

SMILES c1ccc(c(c1)c2c3c(nc(n2)N)C4(CCC5C(C4C3)CC=C6C5(CCC(C6)O)C)C)Cl

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3Cc3c2nc(nc3c2ccccc2Cl)N)C)C1)C

InChI 1/C27H32ClN3O/c1-26-11-9-16(32)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(30-25(29)31-24(19)27)18-5-3-4-6-22(18)28/h3-7,16-17,20-21,32H,8-14H2,1-2H3,(H2,29,30,31)/f/h29H2

InChI_3D 1S/C27H32ClN3O/c1-26-11-9-16(32)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(30-25(29)31-24(19)27)18-5-3-4-6-22(18)28/h3-7,16-17,20-21,32H,8-14H2,1-2H3,(H2,29,30,31)/t16-,17+,20-,21-,26-,27-/m0/s1

AuxInfo 1/1/N:27,26,1,2,3,4,11,14,17,16,19,18,15,13,12,23,21,5,6,22,20,7,8,9,10,25,24,32,30,28,29,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;;d11;s6;s11;s12;;;s16;s17;s13;s14s20;s16s21;s15s17;s9s18s20;s12s19s22;s24;s25;s8d10;d9s10;s10;s23;s7;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s30;s30;s31;/rC:-6.0925,2.2285,0;-6.9546,2.7353,0;-6.0946,1.2285,0;-7.8276,2.237,0;-6.9676,.7302,0;-6.0957,-1.5275,0;-7.8385,1.2319,0;-6.9711,-1.0198,0;-6.0989,-2.5418,0;-7.8485,-2.5432,0;-2.613,.4894,0;-1.7345,-.0092,0;-5.2267,-1.0118,0;-3.4771,-.0188,0;-.8708,.4947,0;-2.5917,-2.5399,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-.863,-1.514,0;-4.3443,-1.5252,0;-3.4713,-1.0197,0;-2.5985,-1.5207,0;;-4.3463,-2.5396,0;-1.733,-1.0148,0;-5.3463,-2.5409,0;-.868,-.513,0;-7.8503,-1.525,0;-6.9724,-3.0463,0;-8.7135,-3.045,0;.5875,1.6485,0;-8.707,.7362,0;-5.6583,2.4764,0;-6.9514,3.2353,0;-5.6624,.977,0;-8.2587,2.4904,0;-2.6169,.9894,0;-5.5507,-.631,0;-4.906,-.6282,0;-3.9689,-.1088,0;-3.6515,.4498,0;-1.1942,.876,0;-.5518,.8797,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;.4983,-.92,0;.179,-1.4785,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-3.9114,-1.7754,0;-3.0393,-.7679,0;-3.0304,-1.7727,0;.493,-.0836,0;-5.3457,-3.0409,0;-5.3469,-2.0409,0;-5.8463,-2.5415,0;-.6171,-.9455,0;-.4355,-.2621,0;-1.1189,-.0805,0;-8.7125,-3.545,0;-9.147,-2.7959,0;1.0793,1.7386,0;

Duplicates CHEMBL5195296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.sdf

Formula	C₂₇H₃₂ClN₃O
MW	450.02
InChIKey	CYKQZOJQKWIDDD-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	6.2978
PSA	72.03
MR	130.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.30294
PM7_Total_Energy_ev	-4869.65076
PM7_Electronic_Energy_ev	-47807.58806
PM7_Dipole_Debye	1.51537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	432.79
PM7_COSMO_Volue_cubic_ang	545.79
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.6066331480397893
OPENEYE_Name	(1~{R},2~{S},10~{S},13~{S},14~{R},17~{S})-7-amino-5-(2-chlorophenyl)-10,14-dimethyl-6,8-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8,19-tetraen-17-ol
SMILES	c1ccc(c(c1)c2c3c(nc(n2)N)C4(CCC5C(C4C3)CC=C6C5(CCC(C6)O)C)C)Cl
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3Cc3c2nc(nc3c2ccccc2Cl)N)C)C1)C
InChI	1/C27H32ClN3O/c1-26-11-9-16(32)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(30-25(29)31-24(19)27)18-5-3-4-6-22(18)28/h3-7,16-17,20-21,32H,8-14H2,1-2H3,(H2,29,30,31)/f/h29H2
InChI_3D	1S/C27H32ClN3O/c1-26-11-9-16(32)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(30-25(29)31-24(19)27)18-5-3-4-6-22(18)28/h3-7,16-17,20-21,32H,8-14H2,1-2H3,(H2,29,30,31)/t16-,17+,20-,21-,26-,27-/m0/s1
AuxInfo	1/1/N:27,26,1,2,3,4,11,14,17,16,19,18,15,13,12,23,21,5,6,22,20,7,8,9,10,25,24,32,30,28,29,31/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;;d11;s6;s11;s12;;;s16;s17;s13;s14s20;s16s21;s15s17;s9s18s20;s12s19s22;s24;s25;s8d10;d9s10;s10;s23;s7;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s30;s30;s31;/rC:-6.0925,2.2285,0;-6.9546,2.7353,0;-6.0946,1.2285,0;-7.8276,2.237,0;-6.9676,.7302,0;-6.0957,-1.5275,0;-7.8385,1.2319,0;-6.9711,-1.0198,0;-6.0989,-2.5418,0;-7.8485,-2.5432,0;-2.613,.4894,0;-1.7345,-.0092,0;-5.2267,-1.0118,0;-3.4771,-.0188,0;-.8708,.4947,0;-2.5917,-2.5399,0;.0063,-1.0093,0;-3.4702,-3.0462,0;-.863,-1.514,0;-4.3443,-1.5252,0;-3.4713,-1.0197,0;-2.5985,-1.5207,0;;-4.3463,-2.5396,0;-1.733,-1.0148,0;-5.3463,-2.5409,0;-.868,-.513,0;-7.8503,-1.525,0;-6.9724,-3.0463,0;-8.7135,-3.045,0;.5875,1.6485,0;-8.707,.7362,0;-5.6583,2.4764,0;-6.9514,3.2353,0;-5.6624,.977,0;-8.2587,2.4904,0;-2.6169,.9894,0;-5.5507,-.631,0;-4.906,-.6282,0;-3.9689,-.1088,0;-3.6515,.4498,0;-1.1942,.876,0;-.5518,.8797,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;.4983,-.92,0;.179,-1.4785,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-3.9114,-1.7754,0;-3.0393,-.7679,0;-3.0304,-1.7727,0;.493,-.0836,0;-5.3457,-3.0409,0;-5.3469,-2.0409,0;-5.8463,-2.5415,0;-.6171,-.9455,0;-.4355,-.2621,0;-1.1189,-.0805,0;-8.7125,-3.545,0;-9.147,-2.7959,0;1.0793,1.7386,0;
Duplicates	CHEMBL5195296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195296.sdf