CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03802_p0 (4092)

Formula C₂₉H₃₃N₃O

MW 439.6

InChIKey ZGHFWBDHZZKWSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.2867

PSA 29.95

MR 146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.41846

PM7_Total_Energy_ev -4860.34602

PM7_Electronic_Energy_ev -46766.11855

PM7_Dipole_Debye 2.71923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.843

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 454.06

PM7_COSMO_Volue_cubic_ang 552.11

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 7.843

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -3.8635

PM7_Electronigativity_ev 3.8635

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 1.875440664656364

OPENEYE_Name (1~{R},2~{S})-1-[4-[(2~{S},5~{S},9~{a}~{S})-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1~{H}-isoquinolin-6-ol

SMILES c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@H](C1)CCCC2)c1ccccc1

InChI 1/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2

InChI_3D 1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1

AuxInfo 1/0/N:1,2,3,20,21,7,8,22,4,5,9,10,11,6,19,24,23,26,25,12,27,13,15,16,17,29,18,14,28,32,30,31,33/E:(2,3)(6,7)(9,10)(11,12)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;s9d10;d7s8;s11d12;s15;;s20;s20;s19;s21;;s25;;s13s14;s22s27;s16s25s27;s17s23s28;s24s26s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.2242,.9947,0;4.3648,2.5019,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;.2004,4.3974,0;4.3535,1.4968,0;;2.6039,-.5053,0;-3.7003,6.3656,0;-3.3531,7.3095,0;-3.0567,5.5902,0;3.4805,-.0073,0;-2.3625,7.4779,0;-.0927,6.108,0;-.7344,6.8756,0;-1.4311,4.9888,0;2.6125,1.5125,0;-2.0694,5.7658,0;-.441,5.1645,0;3.4848,1.0014,0;-1.7222,6.7097,0;-.8653,-.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.2231,.4947,0;3.9338,2.7554,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-4.0235,5.9841,0;-4.1323,6.6174,0;-3.8452,7.3984,0;-3.3505,7.8095,0;-2.8861,5.1202,0;-3.4905,5.3415,0;3.9733,.077,0;3.6487,-.4782,0;-2.531,7.9486,0;-1.9284,7.726,0;.2298,6.4901,0;.3394,5.8564,0;-.9026,7.3464,0;-.3004,7.1239,0;-1.2614,4.5185,0;-1.8657,4.7416,0;2.9355,1.8942,0;-2.3904,6.1491,0;-.8646,-1.0013,0;

Duplicates DB03802_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.sdf

Formula	C₂₉H₃₃N₃O
MW	439.6
InChIKey	ZGHFWBDHZZKWSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.2867
PSA	29.95
MR	146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.41846
PM7_Total_Energy_ev	-4860.34602
PM7_Electronic_Energy_ev	-46766.11855
PM7_Dipole_Debye	2.71923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.843
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	454.06
PM7_COSMO_Volue_cubic_ang	552.11
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	7.843
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-3.8635
PM7_Electronigativity_ev	3.8635
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	1.875440664656364
OPENEYE_Name	(1~{R},2~{S})-1-[4-[(2~{S},5~{S},9~{a}~{S})-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1~{H}-isoquinolin-6-ol
SMILES	c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@H](C1)CCCC2)c1ccccc1
InChI	1/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2
InChI_3D	1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1
AuxInfo	1/0/N:1,2,3,20,21,7,8,22,4,5,9,10,11,6,19,24,23,26,25,12,27,13,15,16,17,29,18,14,28,32,30,31,33/E:(2,3)(6,7)(9,10)(11,12)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;s9d10;d7s8;s11d12;s15;;s20;s20;s19;s21;;s25;;s13s14;s22s27;s16s25s27;s17s23s28;s24s26s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s33;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.2242,.9947,0;4.3648,2.5019,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;.2004,4.3974,0;4.3535,1.4968,0;;2.6039,-.5053,0;-3.7003,6.3656,0;-3.3531,7.3095,0;-3.0567,5.5902,0;3.4805,-.0073,0;-2.3625,7.4779,0;-.0927,6.108,0;-.7344,6.8756,0;-1.4311,4.9888,0;2.6125,1.5125,0;-2.0694,5.7658,0;-.441,5.1645,0;3.4848,1.0014,0;-1.7222,6.7097,0;-.8653,-.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.2231,.4947,0;3.9338,2.7554,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-4.0235,5.9841,0;-4.1323,6.6174,0;-3.8452,7.3984,0;-3.3505,7.8095,0;-2.8861,5.1202,0;-3.4905,5.3415,0;3.9733,.077,0;3.6487,-.4782,0;-2.531,7.9486,0;-1.9284,7.726,0;.2298,6.4901,0;.3394,5.8564,0;-.9026,7.3464,0;-.3004,7.1239,0;-1.2614,4.5185,0;-1.8657,4.7416,0;2.9355,1.8942,0;-2.3904,6.1491,0;-.8646,-1.0013,0;
Duplicates	DB03802_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p0.sdf