CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02804_p0 (3073)

Formula C₃₄H₃₇N₃O₆

MW 583.68

InChIKey PMBZSBGCSQGJAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 4.7559

PSA 105.94

MR 175.618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.52195

PM7_Total_Energy_ev -7003.33288

PM7_Electronic_Energy_ev -78526.81813

PM7_Dipole_Debye 3.36213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 522.8

PM7_COSMO_Volue_cubic_ang 726.09

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.281055357567118

OPENEYE_Name (1~{R},5~{R},6~{R})-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,2,4-triazepan-3-one

SMILES c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(c(c3)OC)O)Cc4ccc(c(c4)OC)O)Cc5ccccc5)O

Canonical_SMILES COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O

InChI 1/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3

InChI_3D 1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1

AuxInfo 1/0/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,15,16,32,33,34,26,17,18,19,20,28,21,22,27,23,24,25,37,35,36,39,40,41,38,42,43/E:(5,6)(7,8)(9,10)(11,12)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d12;;;d7s8;d9s10;s11d15;s12d16;s13;s14;s15d21;s16d22;;;s26;s27;;;s17s28;s18;s19;s20;s25s28s33;s25s34;s26s32s36;d25;s21;s22;s27;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;/rC:2.3547,3.0978,0;2.5052,-6.5112,0;2.4945,2.1075,0;1.4294,3.4772,0;1.5085,-6.4291,0;3.0794,-5.6925,0;1.7009,1.4905,0;.6359,2.8601,0;1.0817,-5.519,0;2.6526,-4.7824,0;-3.9715,.9661,0;-.8497,-4.8203,0;-4.7485,1.5957,0;-1.2873,-5.7195,0;-2.8753,2.3111,0;-2.4077,-4.0566,0;.7676,1.8637,0;1.6516,-4.691,0;-3.0358,1.3188,0;-1.4048,-3.9885,0;-4.5881,2.588,0;-2.2902,-5.7876,0;-3.6507,2.9508,0;-2.8555,-4.9565,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;.9028,-.446,0;;-4.2662,4.5698,0;-4.2934,-5.9221,0;-.6139,.7894,0;1.227,-3.7856,0;-2.2616,.6858,0;-.9633,-3.0913,0;-.9067,-.4218,0;-.5218,-2.194,0;.484,-2.2012,0;-2.1187,-1.6135,0;-5.365,3.2176,0;-2.7278,-6.6868,0;2.6528,-.4589,0;-3.491,3.9379,0;-3.8532,-5.0242,0;2.7494,3.4047,0;2.7174,-6.9639,0;2.9579,1.9198,0;1.3617,3.9726,0;1.2232,-6.8397,0;3.5775,-5.7357,0;1.7709,.9954,0;.1733,3.0499,0;.5834,-5.478,0;2.9397,-4.373,0;-4.0513,.4725,0;-.3509,-4.7865,0;-5.2156,1.4174,0;-1.008,-6.1342,0;-2.4074,2.4874,0;-2.6852,-3.6407,0;1.5724,-1.2121,0;1.4275,-1.8195,0;1.0183,.0405,0;.3161,.3874,0;-4.5821,4.1822,0;-3.9503,4.9573,0;-4.6537,4.8857,0;-3.8445,-6.1422,0;-4.7424,-5.702,0;-4.5135,-6.371,0;-1.0086,.4825,0;-.9208,1.1841,0;.7743,-3.9979,0;1.6797,-3.5733,0;-1.9451,1.0729,0;-2.578,.2987,0;-1.4119,-2.8705,0;-.5147,-3.312,0;-5.8319,3.0385,0;-2.4478,-7.1011,0;2.9059,-.0277,0;

Duplicates DB02804_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.sdf

Formula	C₃₄H₃₇N₃O₆
MW	583.68
InChIKey	PMBZSBGCSQGJAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	4.7559
PSA	105.94
MR	175.618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.52195
PM7_Total_Energy_ev	-7003.33288
PM7_Electronic_Energy_ev	-78526.81813
PM7_Dipole_Debye	3.36213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	522.8
PM7_COSMO_Volue_cubic_ang	726.09
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.281055357567118
OPENEYE_Name	(1~{R},5~{R},6~{R})-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,2,4-triazepan-3-one
SMILES	c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(c(c3)OC)O)Cc4ccc(c(c4)OC)O)Cc5ccccc5)O
Canonical_SMILES	COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O
InChI	1/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3
InChI_3D	1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
AuxInfo	1/0/N:29,30,1,2,3,4,5,6,7,8,9,10,11,12,13,14,31,15,16,32,33,34,26,17,18,19,20,28,21,22,27,23,24,25,37,35,36,39,40,41,38,42,43/E:(5,6)(7,8)(9,10)(11,12)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;d12;;;d7s8;d9s10;s11d15;s12d16;s13;s14;s15d21;s16d22;;;s26;s27;;;s17s28;s18;s19;s20;s25s28s33;s25s34;s26s32s36;d25;s21;s22;s27;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;/rC:2.3547,3.0978,0;2.5052,-6.5112,0;2.4945,2.1075,0;1.4294,3.4772,0;1.5085,-6.4291,0;3.0794,-5.6925,0;1.7009,1.4905,0;.6359,2.8601,0;1.0817,-5.519,0;2.6526,-4.7824,0;-3.9715,.9661,0;-.8497,-4.8203,0;-4.7485,1.5957,0;-1.2873,-5.7195,0;-2.8753,2.3111,0;-2.4077,-4.0566,0;.7676,1.8637,0;1.6516,-4.691,0;-3.0358,1.3188,0;-1.4048,-3.9885,0;-4.5881,2.588,0;-2.2902,-5.7876,0;-3.6507,2.9508,0;-2.8555,-4.9565,0;-1.1415,-1.4011,0;1.1201,-1.4252,0;.9028,-.446,0;;-4.2662,4.5698,0;-4.2934,-5.9221,0;-.6139,.7894,0;1.227,-3.7856,0;-2.2616,.6858,0;-.9633,-3.0913,0;-.9067,-.4218,0;-.5218,-2.194,0;.484,-2.2012,0;-2.1187,-1.6135,0;-5.365,3.2176,0;-2.7278,-6.6868,0;2.6528,-.4589,0;-3.491,3.9379,0;-3.8532,-5.0242,0;2.7494,3.4047,0;2.7174,-6.9639,0;2.9579,1.9198,0;1.3617,3.9726,0;1.2232,-6.8397,0;3.5775,-5.7357,0;1.7709,.9954,0;.1733,3.0499,0;.5834,-5.478,0;2.9397,-4.373,0;-4.0513,.4725,0;-.3509,-4.7865,0;-5.2156,1.4174,0;-1.008,-6.1342,0;-2.4074,2.4874,0;-2.6852,-3.6407,0;1.5724,-1.2121,0;1.4275,-1.8195,0;1.0183,.0405,0;.3161,.3874,0;-4.5821,4.1822,0;-3.9503,4.9573,0;-4.6537,4.8857,0;-3.8445,-6.1422,0;-4.7424,-5.702,0;-4.5135,-6.371,0;-1.0086,.4825,0;-.9208,1.1841,0;.7743,-3.9979,0;1.6797,-3.5733,0;-1.9451,1.0729,0;-2.578,.2987,0;-1.4119,-2.8705,0;-.5147,-3.312,0;-5.8319,3.0385,0;-2.4478,-7.1011,0;2.9059,-.0277,0;
Duplicates	DB02804_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02804_p0.sdf