CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190499 (2532733)

Formula C₂₅H₃₂N₂O

MW 376.54

InChIKey HZJVZLKFQUPMIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.6135

PSA 35.5

MR 121.17

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.55679

PM7_Total_Energy_ev -4170.85926

PM7_Electronic_Energy_ev -38894.477

PM7_Dipole_Debye 1.84732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.19

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 398.56

PM7_COSMO_Volue_cubic_ang 481.69

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 7.19

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -3.466

PM7_Electronigativity_ev 3.466

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 1.61293716433942

OPENEYE_Name (1~{R},9~{R},10~{R},17~{S})-17-[4-(isopropylamino)phenyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CCN3c5ccc(cc5)NC(C)C)O

Canonical_SMILES CC(Nc1ccc(cc1)N1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2)C

InChI 1/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3

InChI_3D 1S/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3/t22-,24+,25+/m0/s1

AuxInfo 1/0/N:23,24,14,15,16,1,4,5,2,3,6,17,18,19,13,7,25,8,11,10,12,20,9,21,22,27,26,28/E:(1,2)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s8;;s14;s14;s15;;s18;s16;s13s20;s9s17s18s20;;;s23s24;s10s19s21;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s27;s28;/rC:.5188,.8993,0;2.5523,4.4872,0;.8692,4.066,0;2.3083,5.4623,0;.6252,5.0411,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;1.8315,3.794,0;1.3435,5.7443,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;.232,8.6782,0;-.3176,6.7552,0;-.0428,7.7167,0;2.0743,2.8239,0;.9187,7.4419,0;.024,-1.7654,0;.2681,1.3319,0;3.0329,4.3491,0;.5104,3.7179,0;2.6687,5.8089,0;.1441,5.1771,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;-.2487,8.8156,0;.7128,8.5408,0;.3694,9.159,0;.1631,6.6178,0;-.7984,6.8926,0;-.455,6.2745,0;-.5236,7.8541,0;1.2781,7.7895,0;.2749,-2.1979,0;

Duplicates CHEMBL5190499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.sdf

Formula	C₂₅H₃₂N₂O
MW	376.54
InChIKey	HZJVZLKFQUPMIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.6135
PSA	35.5
MR	121.17
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.55679
PM7_Total_Energy_ev	-4170.85926
PM7_Electronic_Energy_ev	-38894.477
PM7_Dipole_Debye	1.84732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.19
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	398.56
PM7_COSMO_Volue_cubic_ang	481.69
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	7.19
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-3.466
PM7_Electronigativity_ev	3.466
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	1.61293716433942
OPENEYE_Name	(1~{R},9~{R},10~{R},17~{S})-17-[4-(isopropylamino)phenyl]-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CCN3c5ccc(cc5)NC(C)C)O
Canonical_SMILES	CC(Nc1ccc(cc1)N1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2)C
InChI	1/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3
InChI_3D	1S/C25H32N2O/c1-17(2)26-19-7-9-20(10-8-19)27-14-13-25-12-4-3-5-22(25)24(27)15-18-6-11-21(28)16-23(18)25/h6-11,16-17,22,24,26,28H,3-5,12-15H2,1-2H3/t22-,24+,25+/m0/s1
AuxInfo	1/0/N:23,24,14,15,16,1,4,5,2,3,6,17,18,19,13,7,25,8,11,10,12,20,9,21,22,27,26,28/E:(1,2)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s7d8;s2d3;s4d5;s6d7;s8;;s14;s14;s15;;s18;s16;s13s20;s9s17s18s20;;;s23s24;s10s19s21;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s27;s28;/rC:.5188,.8993,0;2.5523,4.4872,0;.8692,4.066,0;2.3083,5.4623,0;.6252,5.0411,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;1.8315,3.794,0;1.3435,5.7443,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;.232,8.6782,0;-.3176,6.7552,0;-.0428,7.7167,0;2.0743,2.8239,0;.9187,7.4419,0;.024,-1.7654,0;.2681,1.3319,0;3.0329,4.3491,0;.5104,3.7179,0;2.6687,5.8089,0;.1441,5.1771,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;-.2487,8.8156,0;.7128,8.5408,0;.3694,9.159,0;.1631,6.6178,0;-.7984,6.8926,0;-.455,6.2745,0;-.5236,7.8541,0;1.2781,7.7895,0;.2749,-2.1979,0;
Duplicates	CHEMBL5190499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190499.sdf