CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101788_p0 (1920)

Formula C₂₉H₃₄ClN₇O

MW 532.09

InChIKey OAOZPXOXMVMQBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.28

logP 3.16938

PSA 80.43

MR 159.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.4174

PM7_Total_Energy_ev -5884.22377

PM7_Electronic_Energy_ev -61318.44352

PM7_Dipole_Debye 8.01238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 508.08

PM7_COSMO_Volue_cubic_ang 665.29

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.4049088275391957

OPENEYE_Name 4-[[5-[[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCNCC5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CCNCC1

InChI 1/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2

InChI_3D 1S/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/t28-/m0/s1

AuxInfo 1/0/N:2,5,8,3,4,6,7,18,20,21,19,22,23,28,29,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,33,31,35,36,34,32,37/E:(4,5)(6,7)(9,10)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s20s21;s17s19s26;s22s23s28;s24s27s29;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:-1.0263,9.856,0;-5.1004,7.7844,0;.6674,9.5006,0;-.492,8.2099,0;-4.1896,7.3715,0;1.4152,8.8289,0;.2557,7.5382,0;-5.9159,7.1967,0;-4.9015,5.7891,0;3.5118,5.1031,0;3.6836,6.7158,0;-.2824,9.1878,0;1.2132,7.8442,0;-4.0861,6.3768,0;-5.8206,6.196,0;2.5995,5.5126,0;-1.3924,6.0554,0;-1.0563,4.473,0;-2.0525,4.5762,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,5.3876,0;1.9571,7.176,0;-3.1735,5.9679,0;1.7334,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;-1.7702,10.5243,0;4.1821,5.847,0;2.701,6.5077,0;.8674,-.4976,0;-2.2609,5.5589,0;.8674,1.5126,0;.8674,4.5126,0;-1.2866,7.0498,0;-6.6319,5.6114,0;-5.1501,8.2819,0;.7701,9.99,0;-.9676,8.0556,0;-3.784,7.6638,0;1.8901,8.9853,0;.1509,7.0493,0;-6.3713,7.4031,0;-4.8497,5.2918,0;3.6149,4.6138,0;3.8878,7.1722,0;-1.1599,3.9839,0;-.5808,4.3185,0;-2.5498,4.5238,0;-2.0521,4.0762,0;-.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;-.3546,5.7924,0;2.2912,7.5479,0;1.6229,6.804,0;-3.378,5.5116,0;-2.969,6.4242,0;1.9834,4.5796,0;1.4834,5.4456,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,-.9976,0;

Duplicates CHEMBL101788_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.sdf

Formula	C₂₉H₃₄ClN₇O
MW	532.09
InChIKey	OAOZPXOXMVMQBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.28
logP	3.16938
PSA	80.43
MR	159.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.4174
PM7_Total_Energy_ev	-5884.22377
PM7_Electronic_Energy_ev	-61318.44352
PM7_Dipole_Debye	8.01238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	508.08
PM7_COSMO_Volue_cubic_ang	665.29
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.4049088275391957
OPENEYE_Name	4-[[5-[[[(3~{S})-1-[(3-chlorophenyl)methyl]-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4cccc(c4)Cl)CCN5CCNCC5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN([C@H]1CCN(C1=O)Cc1cccc(c1)Cl)CCN1CCNCC1
InChI	1/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2
InChI_3D	1S/C29H34ClN7O/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24/h1-7,16,18,22,28,32H,8-15,19-21H2/t28-/m0/s1
AuxInfo	1/0/N:2,5,8,3,4,6,7,18,20,21,19,22,23,28,29,9,1,10,25,26,27,11,12,13,14,15,16,24,17,38,30,33,31,35,36,34,32,37/E:(4,5)(6,7)(9,10)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;s1s3d4;s6d7;s5d9;d8s9;d10;;;s18;;;s20;s21;s17s18;s13;s14;s16;;s28;t1;s10d11;s11s16s25;s20s21;s17s19s26;s22s23s28;s24s27s29;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:-1.0263,9.856,0;-5.1004,7.7844,0;.6674,9.5006,0;-.492,8.2099,0;-4.1896,7.3715,0;1.4152,8.8289,0;.2557,7.5382,0;-5.9159,7.1967,0;-4.9015,5.7891,0;3.5118,5.1031,0;3.6836,6.7158,0;-.2824,9.1878,0;1.2132,7.8442,0;-4.0861,6.3768,0;-5.8206,6.196,0;2.5995,5.5126,0;-1.3924,6.0554,0;-1.0563,4.473,0;-2.0525,4.5762,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,5.3876,0;1.9571,7.176,0;-3.1735,5.9679,0;1.7334,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;-1.7702,10.5243,0;4.1821,5.847,0;2.701,6.5077,0;.8674,-.4976,0;-2.2609,5.5589,0;.8674,1.5126,0;.8674,4.5126,0;-1.2866,7.0498,0;-6.6319,5.6114,0;-5.1501,8.2819,0;.7701,9.99,0;-.9676,8.0556,0;-3.784,7.6638,0;1.8901,8.9853,0;.1509,7.0493,0;-6.3713,7.4031,0;-4.8497,5.2918,0;3.6149,4.6138,0;3.8878,7.1722,0;-1.1599,3.9839,0;-.5808,4.3185,0;-2.5498,4.5238,0;-2.0521,4.0762,0;-.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;-.3546,5.7924,0;2.2912,7.5479,0;1.6229,6.804,0;-3.378,5.5116,0;-2.969,6.4242,0;1.9834,4.5796,0;1.4834,5.4456,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,-.9976,0;
Duplicates	CHEMBL101788_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101788_p0.sdf