CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04869_p0 (5219)

Formula C₃₈H₄₇Br₂N₉O₅

MW 869.65

InChIKey ITIXDWVDFFXNEG-TUIPZZIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.29

logP 5.9064

PSA 176.47

MR 230.523

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.89129

PM7_Total_Energy_ev -8899.82411

PM7_Electronic_Energy_ev -105936.76063

PM7_Dipole_Debye 10.8017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 717.09

PM7_COSMO_Volue_cubic_ang 931.25

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 2.524501913875598

OPENEYE_Name ~{N}-[(1~{R})-2-[[(1~{S})-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-oxo-ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

SMILES c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(C(=O)NC(C(=O)N4CCN(CC4)c5ccncc5)CCCCN)Cc6cc(c(c(c6)Br)O)Br

Canonical_SMILES NCCCC[C@@H](C(=O)N1CCN(CC1)c1ccncc1)NC(=O)[C@H](NC(=O)N1CC[C@H](CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O

InChI 1/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/f/h43-45H

InChI_3D 1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1

AuxInfo 1/1/N:1,2,33,34,3,4,35,5,6,23,24,36,9,10,25,26,27,28,29,30,7,8,32,22,12,11,14,31,16,17,13,37,38,15,20,19,21,18,53,54,45,39,46,40,47,41,43,44,42,52,50,49,51,48/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(29,30)(39,40)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d3;d7s8;d4s11;s5d6;;s7d15;d8s15;;;;;s11;;;s23;s24;;;s27;s28;s23s24;s12;;s33;s33;s34;s19s35;s20s32;s9d10;s13s18;s14s27s28;s18s22s31;s19s29s30;s21s25s26;s36;s20s37;s21s38;d18;d19;d20;d21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;s45;s45;s46;s47;s52;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;16.5999,-1.3789,0;16.0048,-3.0087,0;9.1619,-3.5603,0;10.8714,-3.2634,0;17.5441,-1.7237,0;16.949,-3.3534,0;1.7371,0,0;9.9277,-2.9172,0;1.7358,1.0056,0;15.835,-2.0231,0;10.274,-4.8923,0;9.3302,-4.5461,0;11.0493,-4.2526,0;3.4735,1.0079,0;12.0681,-.6476,0;10.5675,-.7746,0;7.9555,-.3531,0;2.6038,-.4989,0;5.6301,-1.6414,0;5.3306,.0675,0;6.6202,-1.4679,0;6.3207,.2411,0;14.1307,-2.3242,0;14.7258,-.6947,0;13.1866,-1.9795,0;13.7816,-.3499,0;4.9903,-.8728,0;9.7551,-1.9322,0;11.5502,2.3073,0;11.3776,3.2923,0;11.7228,1.3223,0;11.2049,4.2773,0;11.8954,.3373,0;9.5825,-.9472,0;17.7234,-2.7127,0;2.6012,1.5123,0;14.8957,-1.6801,0;3.4748,.0023,0;13.0074,-.9906,0;6.9705,-.5258,0;11.0323,5.2623,0;10.9105,.1647,0;8.5975,-1.1199,0;4.3394,1.5082,0;11.3013,-1.2896,0;11.2094,-1.5413,0;8.2985,.5862,0;10.4422,-5.878,0;8.5617,-5.1859,0;11.9882,-4.597,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;16.5128,-.8865,0;15.6209,-3.3291,0;8.6925,-3.3882,0;11.2543,-2.9418,0;17.9265,-1.4016,0;17.0338,-3.8462,0;2.925,-.8821,0;2.2826,-.882,0;5.1963,-1.8901,0;5.8001,-2.1116,0;5.3306,.5675,0;4.8381,.1539,0;6.6187,-1.9679,0;7.1121,-1.5572,0;6.753,.4923,0;6.1492,.7108,0;14.514,-2.6453,0;13.8807,-2.7572,0;14.8135,-.2025,0;15.2258,-.6961,0;13.1002,-2.472,0;12.6866,-1.9809,0;13.4002,-.0267,0;14.0329,.0823,0;4.6681,-1.2552,0;9.2626,-2.0185,0;10.2476,-1.8459,0;12.0427,2.3936,0;11.0577,2.221,0;11.8701,3.3786,0;10.8851,3.206,0;12.2153,1.4086,0;11.2303,1.236,0;11.6974,4.3636,0;10.7125,4.191,0;12.3879,.4237,0;9.4962,-.4547,0;2.5998,2.0123,0;11.4157,5.5833,0;10.5627,5.4338,0;10.5895,.5481,0;8.426,-1.5895,0;10.9112,-6.0516,0;

Duplicates DB04869_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.sdf

Formula	C₃₈H₄₇Br₂N₉O₅
MW	869.65
InChIKey	ITIXDWVDFFXNEG-TUIPZZIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.29
logP	5.9064
PSA	176.47
MR	230.523
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.89129
PM7_Total_Energy_ev	-8899.82411
PM7_Electronic_Energy_ev	-105936.76063
PM7_Dipole_Debye	10.8017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	717.09
PM7_COSMO_Volue_cubic_ang	931.25
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	2.524501913875598
OPENEYE_Name	~{N}-[(1~{R})-2-[[(1~{S})-5-amino-1-[4-(4-pyridyl)piperazine-1-carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxy-phenyl)methyl]-2-oxo-ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILES	c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(C(=O)NC(C(=O)N4CCN(CC4)c5ccncc5)CCCCN)Cc6cc(c(c(c6)Br)O)Br
Canonical_SMILES	NCCCC[C@@H](C(=O)N1CCN(CC1)c1ccncc1)NC(=O)[C@H](NC(=O)N1CC[C@H](CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O
InChI	1/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/f/h43-45H
InChI_3D	1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
AuxInfo	1/1/N:1,2,33,34,3,4,35,5,6,23,24,36,9,10,25,26,27,28,29,30,7,8,32,22,12,11,14,31,16,17,13,37,38,15,20,19,21,18,53,54,45,39,46,40,47,41,43,44,42,52,50,49,51,48/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(29,30)(39,40)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d3;d7s8;d4s11;s5d6;;s7d15;d8s15;;;;;s11;;;s23;s24;;;s27;s28;s23s24;s12;;s33;s33;s34;s19s35;s20s32;s9d10;s13s18;s14s27s28;s18s22s31;s19s29s30;s21s25s26;s36;s20s37;s21s38;d18;d19;d20;d21;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;s45;s45;s46;s47;s52;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;16.5999,-1.3789,0;16.0048,-3.0087,0;9.1619,-3.5603,0;10.8714,-3.2634,0;17.5441,-1.7237,0;16.949,-3.3534,0;1.7371,0,0;9.9277,-2.9172,0;1.7358,1.0056,0;15.835,-2.0231,0;10.274,-4.8923,0;9.3302,-4.5461,0;11.0493,-4.2526,0;3.4735,1.0079,0;12.0681,-.6476,0;10.5675,-.7746,0;7.9555,-.3531,0;2.6038,-.4989,0;5.6301,-1.6414,0;5.3306,.0675,0;6.6202,-1.4679,0;6.3207,.2411,0;14.1307,-2.3242,0;14.7258,-.6947,0;13.1866,-1.9795,0;13.7816,-.3499,0;4.9903,-.8728,0;9.7551,-1.9322,0;11.5502,2.3073,0;11.3776,3.2923,0;11.7228,1.3223,0;11.2049,4.2773,0;11.8954,.3373,0;9.5825,-.9472,0;17.7234,-2.7127,0;2.6012,1.5123,0;14.8957,-1.6801,0;3.4748,.0023,0;13.0074,-.9906,0;6.9705,-.5258,0;11.0323,5.2623,0;10.9105,.1647,0;8.5975,-1.1199,0;4.3394,1.5082,0;11.3013,-1.2896,0;11.2094,-1.5413,0;8.2985,.5862,0;10.4422,-5.878,0;8.5617,-5.1859,0;11.9882,-4.597,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;16.5128,-.8865,0;15.6209,-3.3291,0;8.6925,-3.3882,0;11.2543,-2.9418,0;17.9265,-1.4016,0;17.0338,-3.8462,0;2.925,-.8821,0;2.2826,-.882,0;5.1963,-1.8901,0;5.8001,-2.1116,0;5.3306,.5675,0;4.8381,.1539,0;6.6187,-1.9679,0;7.1121,-1.5572,0;6.753,.4923,0;6.1492,.7108,0;14.514,-2.6453,0;13.8807,-2.7572,0;14.8135,-.2025,0;15.2258,-.6961,0;13.1002,-2.472,0;12.6866,-1.9809,0;13.4002,-.0267,0;14.0329,.0823,0;4.6681,-1.2552,0;9.2626,-2.0185,0;10.2476,-1.8459,0;12.0427,2.3936,0;11.0577,2.221,0;11.8701,3.3786,0;10.8851,3.206,0;12.2153,1.4086,0;11.2303,1.236,0;11.6974,4.3636,0;10.7125,4.191,0;12.3879,.4237,0;9.4962,-.4547,0;2.5998,2.0123,0;11.4157,5.5833,0;10.5627,5.4338,0;10.5895,.5481,0;8.426,-1.5895,0;10.9112,-6.0516,0;
Duplicates	DB04869_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04869_p0.sdf