CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06910 (6237)

Formula C₂₅H₃₀N₂O₃

MW 406.52

InChIKey IWJSQELMWLOYSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.9162

PSA 64.01

MR 127.052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.58799

PM7_Total_Energy_ev -4732.43985

PM7_Electronic_Energy_ev -45755.19401

PM7_Dipole_Debye 2.92504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 399.98

PM7_COSMO_Volue_cubic_ang 530.7

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 2.031519949249541

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2CC=C)CC=C)Cc3ccccc3)O)O

Canonical_SMILES C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O

InChI 1/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2

InChI_3D 1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,24,25,22,23,11,12,20,21,18,19,13,26,27,29,30,28/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;d14;d15;;s18;s18;s19;s11s20;s12s21;s16;s17;s13s20s24;s13s21s25;d13;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:-.0492,-4.6419,0;-5.1769,1.7358,0;-.7857,-3.9655,0;.9066,-4.3479,0;-4.6846,2.6063,0;-4.6742,.8713,0;-.5642,-2.985,0;1.1281,-3.3674,0;-3.6795,2.6123,0;-3.669,.8773,0;.3939,-2.681,0;-3.1666,1.7479,0;1.3964,1.7712,0;4.2538,1.0902,0;1.3419,4.7046,0;3.5767,.3543,0;.478,4.2008,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;.6143,-1.7056,0;-2.1666,1.7539,0;2.6009,.5727,0;.4824,3.2008,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;.2249,-.9744,0;-1.7146,-.5901,0;-.1594,-5.1296,0;-5.6769,1.7328,0;-1.263,-4.1146,0;1.2734,-4.6877,0;-4.9379,3.0374,0;-4.9222,.4371,0;-.9325,-2.6468,0;1.606,-3.2204,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.1044,1.5674,0;4.7417,.981,0;1.3397,5.2046,0;1.776,4.4565,0;3.7261,-.1229,0;.0439,4.4489,0;-.4497,-.2185,0;-1.0836,.9982,0;1.4511,-.2142,0;-.5296,2.2515,0;.1266,-1.5954,0;1.102,-1.8158,0;-2.1696,2.2539,0;-2.1636,1.2539,0;2.4917,.0848,0;2.7101,1.0606,0;.9824,3.203,0;-.0176,3.1986,0;-.1407,-1.3154,0;-2.2095,-.5185,0;

Duplicates DB06910

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.sdf

Formula	C₂₅H₃₀N₂O₃
MW	406.52
InChIKey	IWJSQELMWLOYSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.9162
PSA	64.01
MR	127.052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.58799
PM7_Total_Energy_ev	-4732.43985
PM7_Electronic_Energy_ev	-45755.19401
PM7_Dipole_Debye	2.92504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	399.98
PM7_COSMO_Volue_cubic_ang	530.7
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	2.031519949249541
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2CC=C)CC=C)Cc3ccccc3)O)O
Canonical_SMILES	C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O
InChI	1/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2
InChI_3D	1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,24,25,22,23,11,12,20,21,18,19,13,26,27,29,30,28/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;d14;d15;;s18;s18;s19;s11s20;s12s21;s16;s17;s13s20s24;s13s21s25;d13;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;/rC:-.0492,-4.6419,0;-5.1769,1.7358,0;-.7857,-3.9655,0;.9066,-4.3479,0;-4.6846,2.6063,0;-4.6742,.8713,0;-.5642,-2.985,0;1.1281,-3.3674,0;-3.6795,2.6123,0;-3.669,.8773,0;.3939,-2.681,0;-3.1666,1.7479,0;1.3964,1.7712,0;4.2538,1.0902,0;1.3419,4.7046,0;3.5767,.3543,0;.478,4.2008,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;.6143,-1.7056,0;-2.1666,1.7539,0;2.6009,.5727,0;.4824,3.2008,0;1.625,.7911,0;.4868,2.2008,0;2.1744,2.3995,0;.2249,-.9744,0;-1.7146,-.5901,0;-.1594,-5.1296,0;-5.6769,1.7328,0;-1.263,-4.1146,0;1.2734,-4.6877,0;-4.9379,3.0374,0;-4.9222,.4371,0;-.9325,-2.6468,0;1.606,-3.2204,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.1044,1.5674,0;4.7417,.981,0;1.3397,5.2046,0;1.776,4.4565,0;3.7261,-.1229,0;.0439,4.4489,0;-.4497,-.2185,0;-1.0836,.9982,0;1.4511,-.2142,0;-.5296,2.2515,0;.1266,-1.5954,0;1.102,-1.8158,0;-2.1696,2.2539,0;-2.1636,1.2539,0;2.4917,.0848,0;2.7101,1.0606,0;.9824,3.203,0;-.0176,3.1986,0;-.1407,-1.3154,0;-2.2095,-.5185,0;
Duplicates	DB06910
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06910.sdf