CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03802_p7 (4093)

Formula C₂₉H₃₄N₃O

MW 440.61

InChIKey ZGHFWBDHZZKWSI-WWSPONAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.5009

PSA 31.15

MR 146.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.45321

PM7_Total_Energy_ev -4867.80946

PM7_Electronic_Energy_ev -47261.34911

PM7_Dipole_Debye 26.06818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 456.69

PM7_COSMO_Volue_cubic_ang 556.92

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 6.069

PM7_Global_Hardness_ev 3.0345

PM7_Global_Softness_ev 0.32954358213873786

PM7_Chemical_Potential_ev -6.6365

PM7_Electronigativity_ev 6.6365

PM7_Back_Donation_Energy_ev -0.758625

PM7_Electrophilicity_ev 7.257065785137584

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

SMILES c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CC[NH+]6CCCCC6C5)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CC[N@H+]2[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/p+1/fC29H34N3O/h30H/q+1

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/p+1/t26-,29+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-1.0357,8.5881,0;-2.0265,8.4153,0;-.3935,7.8153,0;3.4805,-.0073,0;-2.3749,7.4697,0;-1.432,4.993,0;-2.0804,5.7616,0;-.0985,6.1046,0;2.6125,1.5125,0;-.7373,6.8762,0;-.441,5.1645,0;3.4848,1.0014,0;-1.728,6.7034,0;-.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;-1.2054,9.0584,0;-.6018,8.8364,0;-2.5186,8.5037,0;-2.0252,8.9153,0;-.0706,8.1971,0;.0388,7.564,0;3.9733,.077,0;3.6487,-.4782,0;-2.696,7.0865,0;-2.8075,7.7204,0;-1.2616,4.523,0;-1.8648,4.7427,0;-2.4022,5.379,0;-2.5121,6.0138,0;.2246,6.4862,0;.3339,5.8535,0;2.9355,1.8942,0;-.9103,6.4071,0;-.8646,-1.0013,0;-1.5572,7.1733,0;

Duplicates DB03802_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.sdf

Formula	C₂₉H₃₄N₃O
MW	440.61
InChIKey	ZGHFWBDHZZKWSI-WWSPONAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.5009
PSA	31.15
MR	146.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.45321
PM7_Total_Energy_ev	-4867.80946
PM7_Electronic_Energy_ev	-47261.34911
PM7_Dipole_Debye	26.06818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	456.69
PM7_COSMO_Volue_cubic_ang	556.92
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	6.069
PM7_Global_Hardness_ev	3.0345
PM7_Global_Softness_ev	0.32954358213873786
PM7_Chemical_Potential_ev	-6.6365
PM7_Electronigativity_ev	6.6365
PM7_Back_Donation_Energy_ev	-0.758625
PM7_Electrophilicity_ev	7.257065785137584
OPENEYE_Name	(1~{R},2~{S})-1-[4-[(2~{S},5~{S},9~{a}~{S})-3,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-pyrido[1,2-a]pyrazin-5-ium-2-yl]phenyl]-2-phenyl-3,4-dihydro-1~{H}-isoquinolin-6-ol
SMILES	c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CC[NH+]6CCCCC6C5)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CC[N@H+]2[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/p+1/fC29H34N3O/h30H/q+1
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/p+1/t26-,29+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-1.0357,8.5881,0;-2.0265,8.4153,0;-.3935,7.8153,0;3.4805,-.0073,0;-2.3749,7.4697,0;-1.432,4.993,0;-2.0804,5.7616,0;-.0985,6.1046,0;2.6125,1.5125,0;-.7373,6.8762,0;-.441,5.1645,0;3.4848,1.0014,0;-1.728,6.7034,0;-.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;-1.2054,9.0584,0;-.6018,8.8364,0;-2.5186,8.5037,0;-2.0252,8.9153,0;-.0706,8.1971,0;.0388,7.564,0;3.9733,.077,0;3.6487,-.4782,0;-2.696,7.0865,0;-2.8075,7.7204,0;-1.2616,4.523,0;-1.8648,4.7427,0;-2.4022,5.379,0;-2.5121,6.0138,0;.2246,6.4862,0;.3339,5.8535,0;2.9355,1.8942,0;-.9103,6.4071,0;-.8646,-1.0013,0;-1.5572,7.1733,0;
Duplicates	DB03802_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03802_p7.sdf