CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02102 (2357)

Formula C₃₃H₃₆N₄O₃

MW 536.67

InChIKey KYRSNWPSSXSNEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 5.2714

PSA 116.05

MR 166.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.46056

PM7_Total_Energy_ev -6169.59626

PM7_Electronic_Energy_ev -69173.02535

PM7_Dipole_Debye 2.30553

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 493.92

PM7_COSMO_Volue_cubic_ang 683.43

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 2.033288918283363

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O

Canonical_SMILES Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O

InChI 1/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2

InChI_3D 1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,30,31,32,33,19,20,21,22,23,24,28,29,26,27,25,36,37,34,35,39,40,38/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)(25,26)(27,28)(29,30)(31,32)(34,35)(36,37)(38,39)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;d15s17;d16s18;;;s26;s26;s27;s19s28;s20s29;s21;s22;s25s28s32;s25s29s33;s23;s24;d25;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s36;s37;s37;s39;s40;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;5.5837,-.9861,0;1.3411,5.7059,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6088,-.7634,0;1.3412,4.7058,0;6.2654,-.2473,0;.4691,6.2059,0;4.9903,.9292,0;-.394,4.7008,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;5.9721,.7141,0;-.4028,5.7059,0;1.3964,1.7712,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;1.625,.7911,0;.4868,2.2008,0;6.6503,1.449,0;-1.2703,6.2034,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;5.7317,-1.4637,0;1.7738,5.9565,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2697,-1.1309,0;1.7749,4.4571,0;6.7528,-.3587,0;.4691,6.7059,0;4.8402,1.4062,0;-.8255,4.4483,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;-.0176,3.1986,0;.9824,3.203,0;7.138,1.3391,0;6.5016,1.9264,0;-1.2718,6.7034,0;-1.7026,5.9521,0;-1.6096,-1.2636,0;-1.7453,.0706,0;

Duplicates DB02102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.sdf

Formula	C₃₃H₃₆N₄O₃
MW	536.67
InChIKey	KYRSNWPSSXSNEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	5.2714
PSA	116.05
MR	166.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.46056
PM7_Total_Energy_ev	-6169.59626
PM7_Electronic_Energy_ev	-69173.02535
PM7_Dipole_Debye	2.30553
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	493.92
PM7_COSMO_Volue_cubic_ang	683.43
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	2.033288918283363
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N)Cc5ccccc5)O)O
Canonical_SMILES	Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O
InChI	1/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2
InChI_3D	1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,30,31,32,33,19,20,21,22,23,24,28,29,26,27,25,36,37,34,35,39,40,38/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)(25,26)(27,28)(29,30)(31,32)(34,35)(36,37)(38,39)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;s7;s8;;;d9s10;d11s12;s13d17;s14d18;d15s17;d16s18;;;s26;s26;s27;s19s28;s20s29;s21;s22;s25s28s32;s25s29s33;s23;s24;d25;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s26;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s36;s37;s37;s39;s40;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;5.5837,-.9861,0;1.3411,5.7059,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6088,-.7634,0;1.3412,4.7058,0;6.2654,-.2473,0;.4691,6.2059,0;4.9903,.9292,0;-.394,4.7008,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;5.9721,.7141,0;-.4028,5.7059,0;1.3964,1.7712,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;1.625,.7911,0;.4868,2.2008,0;6.6503,1.449,0;-1.2703,6.2034,0;2.1744,2.3995,0;-1.574,-.7649,0;-1.2505,-.001,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;5.7317,-1.4637,0;1.7738,5.9565,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2697,-1.1309,0;1.7749,4.4571,0;6.7528,-.3587,0;.4691,6.7059,0;4.8402,1.4062,0;-.8255,4.4483,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;-.0176,3.1986,0;.9824,3.203,0;7.138,1.3391,0;6.5016,1.9264,0;-1.2718,6.7034,0;-1.7026,5.9521,0;-1.6096,-1.2636,0;-1.7453,.0706,0;
Duplicates	DB02102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02102.sdf