CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01232_p7 (1448)

Formula C₃₈H₅₁N₆O₅

MW 671.86

InChIKey QWAXKHKRTORLEM-SXOFKILZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.2

logP 5.1175

PSA 167.95

MR 193.83

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.24628

PM7_Total_Energy_ev -7946.23606

PM7_Electronic_Energy_ev -96814.31448

PM7_Dipole_Debye 8.29465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev -3.221

PM7_COSMO_Area_square_ang 627.07

PM7_COSMO_Volue_cubic_ang 841.44

PM7_Electron_Affinity_ev 3.221

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -7.1615

PM7_Electronigativity_ev 7.1615

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 6.507687127268113

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

SMILES c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4

Canonical_SMILES NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2

InChI 1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/p+1/fC38H51N6O5/h41-44H,39H2/q+1

InChI_3D 1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/p+1/t26-,27+,30-,31-,32-,33+/m0/s1

AuxInfo 1/1/N:29,30,31,1,3,4,20,21,2,5,8,9,6,22,23,10,7,11,32,24,33,25,34,13,12,27,28,14,15,36,35,26,37,18,16,19,17,38,41,39,44,42,43,40,49,47,45,48,46/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;s20;s20;s21;;;s17s24;s22s24;s23s25s27;;;;s13;s18;;s19s33;s32;s34s36;s29s30s31;s14d15;s25s26s34;s18;s16s35;s17s38;s19s36;d16;d17;d18;d19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s41;s42;s43;s44;s49;s40;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;8.9832,5.869,0;6.2182,1.2548,0;4.7321,3.8608,0;8.4197,11.0518,0;7.4242,10.8876,0;9.0541,10.274,0;7.0632,9.9456,0;9.3421,8.5649,0;7.3526,8.228,0;8.9935,7.6189,0;8.7025,9.3379,0;7.7077,9.1694,0;9.8346,3.3639,0;8.8404,4.3698,0;10.8404,4.358,0;3.8727,5.0975,0;5.7229,2.1235,0;6.4787,6.5836,0;5.2275,2.9921,0;4.7414,5.5928,0;5.61,6.0882,0;9.8404,4.3639,0;2.6125,1.5125,0;7.9989,7.4505,0;7.2182,1.2494,0;4.3588,2.4968,0;9.8463,5.3639,0;5.2367,4.7242,0;5.2168,.9922,0;8.1143,5.374,0;5.7136,.3914,0;3.7321,3.8661,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;8.8559,11.2962,0;8.2543,11.5237,0;7.4307,11.3875,0;6.9332,10.9818,0;9.4842,10.0191,0;9.3803,10.6529,0;6.6335,10.2012,0;6.7383,9.5655,0;9.7739,8.3127,0;9.6658,8.946,0;6.922,8.482,0;7.0286,7.8472,0;9.4854,7.5297,0;8.3843,9.7236,0;8.0256,8.7835,0;10.3345,3.361,0;9.3346,3.3669,0;9.8316,2.8639,0;8.8434,4.8698,0;8.8375,3.8698,0;8.3404,4.3727,0;10.8375,3.8581,0;10.8433,4.858,0;11.3404,4.3551,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;10.2807,5.6114,0;5.7367,4.7215,0;5.367,7.3886,0;8.1671,6.9796,0;

Duplicates DB01232_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.sdf

Formula	C₃₈H₅₁N₆O₅
MW	671.86
InChIKey	QWAXKHKRTORLEM-SXOFKILZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.2
logP	5.1175
PSA	167.95
MR	193.83
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.24628
PM7_Total_Energy_ev	-7946.23606
PM7_Electronic_Energy_ev	-96814.31448
PM7_Dipole_Debye	8.29465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	-3.221
PM7_COSMO_Area_square_ang	627.07
PM7_COSMO_Volue_cubic_ang	841.44
PM7_Electron_Affinity_ev	3.221
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-7.1615
PM7_Electronigativity_ev	7.1615
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	6.507687127268113
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-3-[(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-3-(~{tert}-butylcarbamoyl)-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
SMILES	c1ccc(cc1)CC(C(C[NH+]2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n4
Canonical_SMILES	NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2
InChI	1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/p+1/fC38H51N6O5/h41-44H,39H2/q+1
InChI_3D	1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/p+1/t26-,27+,30-,31-,32-,33+/m0/s1
AuxInfo	1/1/N:29,30,31,1,3,4,20,21,2,5,8,9,6,22,23,10,7,11,32,24,33,25,34,13,12,27,28,14,15,36,35,26,37,18,16,19,17,38,41,39,44,42,43,40,49,47,45,48,46/E:(1,2,3)(5,6)(11,12)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;s20;s20;s21;;;s17s24;s22s24;s23s25s27;;;;s13;s18;;s19s33;s32;s34s36;s29s30s31;s14d15;s25s26s34;s18;s16s35;s17s38;s19s36;d16;d17;d18;d19;s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s41;s41;s42;s43;s44;s49;s40;/rC:2.0099,8.3641,0;;1.5027,7.5021,0;3.0099,8.3616,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;2.0007,6.6289,0;3.5079,7.4884,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;3.0058,6.6177,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;8.9832,5.869,0;6.2182,1.2548,0;4.7321,3.8608,0;8.4197,11.0518,0;7.4242,10.8876,0;9.0541,10.274,0;7.0632,9.9456,0;9.3421,8.5649,0;7.3526,8.228,0;8.9935,7.6189,0;8.7025,9.3379,0;7.7077,9.1694,0;9.8346,3.3639,0;8.8404,4.3698,0;10.8404,4.358,0;3.8727,5.0975,0;5.7229,2.1235,0;6.4787,6.5836,0;5.2275,2.9921,0;4.7414,5.5928,0;5.61,6.0882,0;9.8404,4.3639,0;2.6125,1.5125,0;7.9989,7.4505,0;7.2182,1.2494,0;4.3588,2.4968,0;9.8463,5.3639,0;5.2367,4.7242,0;5.2168,.9922,0;8.1143,5.374,0;5.7136,.3914,0;3.7321,3.8661,0;5.1147,6.9569,0;1.7622,8.7984,0;-.4326,-.2506,0;1.0028,7.5055,0;3.2616,8.7937,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;1.7471,6.198,0;4.0079,7.4872,0;.8707,2.0185,0;3.9121,-.2597,0;8.8559,11.2962,0;8.2543,11.5237,0;7.4307,11.3875,0;6.9332,10.9818,0;9.4842,10.0191,0;9.3803,10.6529,0;6.6335,10.2012,0;6.7383,9.5655,0;9.7739,8.3127,0;9.6658,8.946,0;6.922,8.482,0;7.0286,7.8472,0;9.4854,7.5297,0;8.3843,9.7236,0;8.0256,8.7835,0;10.3345,3.361,0;9.3346,3.3669,0;9.8316,2.8639,0;8.8434,4.8698,0;8.8375,3.8698,0;8.3404,4.3727,0;10.8375,3.8581,0;10.8433,4.858,0;11.3404,4.3551,0;4.1204,4.6631,0;3.4383,4.8498,0;6.1572,2.3711,0;5.2885,1.8758,0;6.7264,6.1492,0;6.231,7.0179,0;5.6618,3.2398,0;4.4937,6.0272,0;5.8577,5.6539,0;7.4705,1.6811,0;7.4659,.8151,0;3.9271,2.7491,0;10.2807,5.6114,0;5.7367,4.7215,0;5.367,7.3886,0;8.1671,6.9796,0;
Duplicates	DB01232_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01232_p7.sdf