CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107398_p7 (7894)

Formula C₂₈H₃₂NO

MW 398.57

InChIKey ITGNKLZJCRMFGA-HULRJNLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.5356

PSA 24.67

MR 128.996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.48695

PM7_Total_Energy_ev -4346.26845

PM7_Electronic_Energy_ev -41639.04368

PM7_Dipole_Debye 7.57824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 418.13

PM7_COSMO_Volue_cubic_ang 512.46

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -7.455

PM7_Electronigativity_ev 7.455

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 6.890283287875031

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

SMILES c1ccc(cc1)CC[NH+]2CCC3(Cc4ccccc4CC3(C2)C)c5cccc(c5)O

Canonical_SMILES Oc1cccc(c1)[C@@]12CC[N@H+](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/p+1/fC28H32NO/h29H/q+1

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/p+1/t27-,28-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:7.1909,6.4195,0;;0,1.0056,0;7.8352,5.6546,0;6.2054,6.2496,0;4.3388,-3.2528,0;.8679,-.4978,0;.8679,1.5134,0;4.3359,-2.2528,0;7.4904,4.7104,0;5.8607,5.3054,0;3.4683,-3.7555,0;2.6008,-2.2529,0;3.4713,-1.7503,0;1.7371,0,0;1.7358,1.0056,0;6.5014,4.531,0;2.5949,-3.258,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3409,.5102,0;6.1585,3.5916,0;5.8156,2.6523,0;5.2154,1.0084,0;1.7288,-3.7581,0;7.3624,6.8891,0;-.4327,-.2506,0;-.4337,1.2543,0;8.3275,5.7417,0;5.8849,6.6334,0;4.7722,-3.5022,0;.8677,-.9978,0;.8679,2.0134,0;4.7689,-2.0028,0;7.8126,4.328,0;5.3679,5.2205,0;3.4698,-4.2555,0;2.1685,-2.0016,0;2.9245,-.8825,0;2.2823,-.8819,0;2.2783,1.8941,0;2.922,1.8958,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;4.5897,.9438,0;4.0921,.0765,0;4.7746,.2613,0;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;1.7288,-4.2581,0;5.7078,.9214,0;

Duplicates CHEMBL107398_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.sdf

Formula	C₂₈H₃₂NO
MW	398.57
InChIKey	ITGNKLZJCRMFGA-HULRJNLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.5356
PSA	24.67
MR	128.996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.48695
PM7_Total_Energy_ev	-4346.26845
PM7_Electronic_Energy_ev	-41639.04368
PM7_Dipole_Debye	7.57824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	418.13
PM7_COSMO_Volue_cubic_ang	512.46
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-7.455
PM7_Electronigativity_ev	7.455
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	6.890283287875031
OPENEYE_Name	3-[(2~{R},4~{a}~{S},10~{a}~{S})-10~{a}-methyl-2-(2-phenylethyl)-1,2,3,4,5,10-hexahydrobenzo[g]isoquinolin-2-ium-4~{a}-yl]phenol
SMILES	c1ccc(cc1)CC[NH+]2CCC3(Cc4ccccc4CC3(C2)C)c5cccc(c5)O
Canonical_SMILES	Oc1cccc(c1)[C@@]12CC[N@H+](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/p+1/fC28H32NO/h29H/q+1
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/p+1/t27-,28-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:7.1909,6.4195,0;;0,1.0056,0;7.8352,5.6546,0;6.2054,6.2496,0;4.3388,-3.2528,0;.8679,-.4978,0;.8679,1.5134,0;4.3359,-2.2528,0;7.4904,4.7104,0;5.8607,5.3054,0;3.4683,-3.7555,0;2.6008,-2.2529,0;3.4713,-1.7503,0;1.7371,0,0;1.7358,1.0056,0;6.5014,4.531,0;2.5949,-3.258,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3409,.5102,0;6.1585,3.5916,0;5.8156,2.6523,0;5.2154,1.0084,0;1.7288,-3.7581,0;7.3624,6.8891,0;-.4327,-.2506,0;-.4337,1.2543,0;8.3275,5.7417,0;5.8849,6.6334,0;4.7722,-3.5022,0;.8677,-.9978,0;.8679,2.0134,0;4.7689,-2.0028,0;7.8126,4.328,0;5.3679,5.2205,0;3.4698,-4.2555,0;2.1685,-2.0016,0;2.9245,-.8825,0;2.2823,-.8819,0;2.2783,1.8941,0;2.922,1.8958,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;4.5897,.9438,0;4.0921,.0765,0;4.7746,.2613,0;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;1.7288,-4.2581,0;5.7078,.9214,0;
Duplicates	CHEMBL107398_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107398_p7.sdf