CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107398_p0 (7893)

Formula C₂₈H₃₁NO

MW 397.56

InChIKey ITGNKLZJCRMFGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.3214

PSA 23.47

MR 128.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.48833

PM7_Total_Energy_ev -4338.72389

PM7_Electronic_Energy_ev -41111.68548

PM7_Dipole_Debye 2.34035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 418.66

PM7_COSMO_Volue_cubic_ang 511.41

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.0328586834102937

OPENEYE_Name 3-[(2~{R},4~{a}~{S},10~{a}~{S})-10~{a}-methyl-2-(2-phenylethyl)-3,4,5,10-tetrahydro-1~{H}-benzo[g]isoquinolin-4~{a}-yl]phenol

SMILES c1ccc(cc1)CCN2CCC3(Cc4ccccc4CC3(C2)C)c5cccc(c5)O

Canonical_SMILES Oc1cccc(c1)[C@@]12CCN(C[C@@]2(C)Cc2c(C1)cccc2)CCc1ccccc1

InChI 1/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3

InChI_3D 1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1

AuxInfo 1/0/N:26,1,4,5,3,2,6,10,11,8,7,9,12,27,21,28,22,13,20,19,23,17,16,15,14,18,25,24,29,30/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;s9d13;d7;d8s15;d10s11;d12s13;s15;s16;;s21;;s14s19s21;s20s23s24;s25;s17;s27;s22s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s26;s27;s27;s28;s28;s30;/rC:9.5524,-3.5148,0;;0,-1.0056,0;8.6873,-4.0165,0;9.5563,-2.5148,0;2.5967,3.2516,0;.8679,.5078,0;.8679,-1.5034,0;2.6032,2.2516,0;7.8173,-3.513,0;8.6863,-2.0113,0;3.4654,3.7573,0;4.3384,2.258,0;3.4697,1.7522,0;1.7358,0,0;1.7371,-1.0056,0;7.8124,-2.5079,0;4.3406,3.2631,0;2.6012,.5067,0;2.6038,-1.5045,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3397,-.5056,0;6.9469,-2.007,0;6.0813,-1.5062,0;5.2158,-1.0053,0;5.2048,3.7663,0;9.9852,-3.7652,0;-.4337,.2487,0;-.4327,-1.2562,0;8.6876,-4.5165,0;9.99,-2.2658,0;2.1624,3.4994,0;.8679,1.0078,0;.8677,-2.0034,0;2.1711,2,0;7.3848,-3.7639,0;8.6883,-1.5113,0;3.4621,4.2573,0;4.7715,2.0083,0;2.2783,.8885,0;2.922,.8902,0;2.9245,-1.8881,0;2.2823,-1.8875,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;4.0895,-.0727,0;4.5898,-.9386,0;4.7726,-.2555,0;6.6964,-2.4398,0;7.1973,-1.5743,0;5.8309,-1.9389,0;6.3318,-1.0734,0;5.203,4.2663,0;

Duplicates CHEMBL107398_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.sdf

Formula	C₂₈H₃₁NO
MW	397.56
InChIKey	ITGNKLZJCRMFGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.3214
PSA	23.47
MR	128.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.48833
PM7_Total_Energy_ev	-4338.72389
PM7_Electronic_Energy_ev	-41111.68548
PM7_Dipole_Debye	2.34035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	418.66
PM7_COSMO_Volue_cubic_ang	511.41
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.0328586834102937
OPENEYE_Name	3-[(2~{R},4~{a}~{S},10~{a}~{S})-10~{a}-methyl-2-(2-phenylethyl)-3,4,5,10-tetrahydro-1~{H}-benzo[g]isoquinolin-4~{a}-yl]phenol
SMILES	c1ccc(cc1)CCN2CCC3(Cc4ccccc4CC3(C2)C)c5cccc(c5)O
Canonical_SMILES	Oc1cccc(c1)[C@@]12CCN(C[C@@]2(C)Cc2c(C1)cccc2)CCc1ccccc1
InChI	1/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3
InChI_3D	1S/C28H31NO/c1-27-19-23-10-5-6-11-24(23)20-28(27,25-12-7-13-26(30)18-25)15-17-29(21-27)16-14-22-8-3-2-4-9-22/h2-13,18,30H,14-17,19-21H2,1H3/t27-,28-/m1/s1
AuxInfo	1/0/N:26,1,4,5,3,2,6,10,11,8,7,9,12,27,21,28,22,13,20,19,23,17,16,15,14,18,25,24,29,30/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;s9d13;d7;d8s15;d10s11;d12s13;s15;s16;;s21;;s14s19s21;s20s23s24;s25;s17;s27;s22s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s26;s27;s27;s28;s28;s30;/rC:9.5524,-3.5148,0;;0,-1.0056,0;8.6873,-4.0165,0;9.5563,-2.5148,0;2.5967,3.2516,0;.8679,.5078,0;.8679,-1.5034,0;2.6032,2.2516,0;7.8173,-3.513,0;8.6863,-2.0113,0;3.4654,3.7573,0;4.3384,2.258,0;3.4697,1.7522,0;1.7358,0,0;1.7371,-1.0056,0;7.8124,-2.5079,0;4.3406,3.2631,0;2.6012,.5067,0;2.6038,-1.5045,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3397,-.5056,0;6.9469,-2.007,0;6.0813,-1.5062,0;5.2158,-1.0053,0;5.2048,3.7663,0;9.9852,-3.7652,0;-.4337,.2487,0;-.4327,-1.2562,0;8.6876,-4.5165,0;9.99,-2.2658,0;2.1624,3.4994,0;.8679,1.0078,0;.8677,-2.0034,0;2.1711,2,0;7.3848,-3.7639,0;8.6883,-1.5113,0;3.4621,4.2573,0;4.7715,2.0083,0;2.2783,.8885,0;2.922,.8902,0;2.9245,-1.8881,0;2.2823,-1.8875,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;4.0895,-.0727,0;4.5898,-.9386,0;4.7726,-.2555,0;6.6964,-2.4398,0;7.1973,-1.5743,0;5.8309,-1.9389,0;6.3318,-1.0734,0;5.203,4.2663,0;
Duplicates	CHEMBL107398_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p0.sdf