CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111899_p0 (12997)

Formula C₂₇H₄₀N₆O

MW 464.65

InChIKey RJAHYDKBYWQINJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.9581

PSA 73.21

MR 141.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.1535

PM7_Total_Energy_ev -5267.72969

PM7_Electronic_Energy_ev -56092.40897

PM7_Dipole_Debye 10.08052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 444.57

PM7_COSMO_Volue_cubic_ang 612.82

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 2.6429506618133685

OPENEYE_Name 4-[[cyclohexylmethyl(methyl)amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1~{H}-indol-3-yl]propyl]piperidin-4-ol

SMILES c1cc(cc2c1[nH]cc2CCCN3CCC(CC3)(CN(C)CC4CCCCC4)O)n5cnnc5

Canonical_SMILES CN(CC1(O)CCN(CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1)CC1CCCCC1

InChI 1/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3

InChI_3D 1S/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3

AuxInfo 1/0/N:22,11,12,13,26,14,15,23,2,1,16,17,27,18,19,3,4,24,25,5,6,20,8,10,7,9,21,30,28,29,33,32,31,34/E:(3,4)(6,7)(11,12)(14,15)(20,21)(29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s7;s1d7;s2d3;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;s8;s20;s21;s23;s26;d5;d6s28;s4s9;s5s6s10;s18s19s27;s22s24s25;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;5.433,-11.7267,0;5.1241,-10.7756,0;6.41,-11.9404,0;5.7989,-10.0306,0;7.0848,-11.1954,0;3.5721,-5.8237,0;5.2222,-5.2876,0;3.2615,-4.8677,0;4.9116,-4.3316,0;6.7827,-10.2367,0;4.5508,-6.0288,0;7.7649,-7.0199,0;3.0028,-1.2636,0;6.8456,-8.4878,0;6.034,-6.9577,0;3.3117,-2.2146,0;3.6207,-3.1657,0;-2.4513,-.841,0;-1.9469,-1.7098,0;2.6938,1.3169,0;-.8653,-.5013,0;3.9297,-4.1168,0;6.8815,-7.4885,0;3.8968,-7.652,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.8861,.3925,0;-.5971,-1.8291,0;5.4136,-12.2263,0;4.9378,-11.7953,0;4.6824,-11.0099,0;4.8171,-10.381,0;6.833,-12.207,0;6.2204,-12.403,0;5.3752,-9.7652,0;5.9858,-9.5668,0;7.5279,-10.9637,0;7.3907,-11.5909,0;3.5556,-6.3234,0;3.077,-5.8937,0;5.6639,-5.0533,0;5.5292,-5.6822,0;2.8205,-5.1033,0;2.9521,-4.4749,0;4.931,-3.832,0;5.4069,-4.263,0;7.2782,-10.1696,0;7.5306,-6.5782,0;7.9992,-7.4616,0;8.2066,-6.7856,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3459,-8.4699,0;7.3452,-8.5058,0;6.2994,-6.5339,0;5.7686,-7.3814,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;4.205,-8.0457,0;

Duplicates CHEMBL111899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.sdf

Formula	C₂₇H₄₀N₆O
MW	464.65
InChIKey	RJAHYDKBYWQINJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.9581
PSA	73.21
MR	141.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.1535
PM7_Total_Energy_ev	-5267.72969
PM7_Electronic_Energy_ev	-56092.40897
PM7_Dipole_Debye	10.08052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	444.57
PM7_COSMO_Volue_cubic_ang	612.82
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	2.6429506618133685
OPENEYE_Name	4-[[cyclohexylmethyl(methyl)amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1~{H}-indol-3-yl]propyl]piperidin-4-ol
SMILES	c1cc(cc2c1[nH]cc2CCCN3CCC(CC3)(CN(C)CC4CCCCC4)O)n5cnnc5
Canonical_SMILES	CN(CC1(O)CCN(CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1)CC1CCCCC1
InChI	1/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3
InChI_3D	1S/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3
AuxInfo	1/0/N:22,11,12,13,26,14,15,23,2,1,16,17,27,18,19,3,4,24,25,5,6,20,8,10,7,9,21,30,28,29,33,32,31,34/E:(3,4)(6,7)(11,12)(14,15)(20,21)(29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s7;s1d7;s2d3;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;s8;s20;s21;s23;s26;d5;d6s28;s4s9;s5s6s10;s18s19s27;s22s24s25;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;5.433,-11.7267,0;5.1241,-10.7756,0;6.41,-11.9404,0;5.7989,-10.0306,0;7.0848,-11.1954,0;3.5721,-5.8237,0;5.2222,-5.2876,0;3.2615,-4.8677,0;4.9116,-4.3316,0;6.7827,-10.2367,0;4.5508,-6.0288,0;7.7649,-7.0199,0;3.0028,-1.2636,0;6.8456,-8.4878,0;6.034,-6.9577,0;3.3117,-2.2146,0;3.6207,-3.1657,0;-2.4513,-.841,0;-1.9469,-1.7098,0;2.6938,1.3169,0;-.8653,-.5013,0;3.9297,-4.1168,0;6.8815,-7.4885,0;3.8968,-7.652,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.8861,.3925,0;-.5971,-1.8291,0;5.4136,-12.2263,0;4.9378,-11.7953,0;4.6824,-11.0099,0;4.8171,-10.381,0;6.833,-12.207,0;6.2204,-12.403,0;5.3752,-9.7652,0;5.9858,-9.5668,0;7.5279,-10.9637,0;7.3907,-11.5909,0;3.5556,-6.3234,0;3.077,-5.8937,0;5.6639,-5.0533,0;5.5292,-5.6822,0;2.8205,-5.1033,0;2.9521,-4.4749,0;4.931,-3.832,0;5.4069,-4.263,0;7.2782,-10.1696,0;7.5306,-6.5782,0;7.9992,-7.4616,0;8.2066,-6.7856,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3459,-8.4699,0;7.3452,-8.5058,0;6.2994,-6.5339,0;5.7686,-7.3814,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;4.205,-8.0457,0;
Duplicates	CHEMBL111899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p0.sdf