CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01830 (2064)

Formula C₃₀H₄₁N₃O₁₀P₂

MW 665.62

InChIKey SPSGYTWOIGAABK-PSNUFTESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.61

logP 3.4638

PSA 245.2

MR 167.878

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -536.04638

PM7_Total_Energy_ev -8107.68262

PM7_Electronic_Energy_ev -90610.685

PM7_Dipole_Debye 3.78662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 547.76

PM7_COSMO_Volue_cubic_ang 758.4

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.2386498631670606

OPENEYE_Name [4-[(2~{S})-2-acetamido-3-[[(5~{S})-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid

SMILES c1cc(c(cc1CC(C(=O)NC2c3cc(c(cc3CCCC2)OCC4CCCCC4)C(=O)N)NC(=O)C)P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H]1CCCCc2c1cc(C(=O)N)c(c2)OCC1CCCCC1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O

InChI 1/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/f/h32-33,37-38,40-41H,31H2

InChI_3D 1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1

AuxInfo 1/1/N:27,19,20,21,17,18,23,24,16,22,1,2,28,5,4,3,29,14,26,9,8,7,6,25,30,10,11,12,13,15,31,33,32,35,34,36,37,39,40,38,41,42,43,44,45/E:(3,4)(7,8)(37,38,39)(40,41,42)/F:27,19,20,21,17,18,23,24,16,22,1,2,28,5,4,3,29,14,26,9,8,7,6,25,30,10,11,12,13,15,31,33,32,35,34,36,39,40,37,41,42,38,43,44,45/E:(3,4)(7,8)(37,38)(40,41)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s4d7;s1d5;d4s6;s2;s5d11;s6;;;s8;s16;s17;;s19;s19;s18;s20;s21;s7s22;s23s24;s14;s9;s26;s15s28;s13;s15s25;s14s30;d13;d14;d15;;;;;;;s10s29;s11d37s39s40;s12d38s41s42;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s31;s32;s33;s39;s40;s41;s42;/rC:-2.6383,1.8366,0;-3.5381,1.4004,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.3906,3.4001,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;-2.5603,2.8336,0;3.9567,-.5076,0;-4.3685,1.9669,0;-4.2989,2.9697,0;4.8276,.9945,0;.2215,5.1275,0;-.3245,2.7964,0;1.4241,-1.1362,0;.436,-.9143,0;;6.0978,-5.3042,0;6.4447,-4.3662,0;5.1131,-5.4785,0;.4384,.9159,0;5.8003,-3.5947,0;4.4687,-4.707,0;1.429,1.1418,0;4.809,-3.7612,0;1.1232,5.5597,0;-1.6586,3.2658,0;4.8164,-2.0112,0;-.7568,3.6981,0;5.6916,.4911,0;.6725,2.7199,0;.1449,4.1304,0;4.8315,1.9945,0;-.6038,5.6923,0;-.8893,1.9711,0;-6.3794,2.1033,0;-6.3081,3.1299,0;-5.507,.3037,0;-6.843,.7673,0;-5.1809,4.782,0;-6.5706,4.5196,0;4.8206,-1.0112,0;-5.9432,1.2035,0;-5.7445,3.956,0;-2.2252,1.5548,0;-3.575,.9017,0;3.0903,1.506,0;3.0816,-1.5052,0;-3.3516,3.8986,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;6.0972,-5.8042,0;6.59,-5.3926,0;6.8767,-4.618,0;6.7673,-3.9842,0;4.6798,-5.7279,0;5.284,-5.9484,0;-.0492,1.0264,0;.4381,1.4159,0;6.2344,-3.3466,0;5.6322,-3.1239,0;4.0353,-4.4577,0;4.1472,-5.0899,0;1.821,1.4522,0;4.3167,-3.6743,0;.9071,6.0106,0;1.3393,5.1088,0;1.5741,5.7759,0;-1.8747,3.7167,0;-1.4424,2.815,0;5.3164,-2.0133,0;4.3164,-2.0091,0;-.9729,4.149,0;5.6897,-.0089,0;6.1256,.7394,0;.9549,3.1325,0;.5576,3.848,0;-5.7875,-.1102,0;-7.2569,1.0479,0;-5.3977,5.2326,0;-7.0211,4.3028,0;

Duplicates DB01830

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.sdf

Formula	C₃₀H₄₁N₃O₁₀P₂
MW	665.62
InChIKey	SPSGYTWOIGAABK-PSNUFTESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.61
logP	3.4638
PSA	245.2
MR	167.878
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-536.04638
PM7_Total_Energy_ev	-8107.68262
PM7_Electronic_Energy_ev	-90610.685
PM7_Dipole_Debye	3.78662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	547.76
PM7_COSMO_Volue_cubic_ang	758.4
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.2386498631670606
OPENEYE_Name	[4-[(2~{S})-2-acetamido-3-[[(5~{S})-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid
SMILES	c1cc(c(cc1CC(C(=O)NC2c3cc(c(cc3CCCC2)OCC4CCCCC4)C(=O)N)NC(=O)C)P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H]1CCCCc2c1cc(C(=O)N)c(c2)OCC1CCCCC1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O
InChI	1/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/f/h32-33,37-38,40-41H,31H2
InChI_3D	1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
AuxInfo	1/1/N:27,19,20,21,17,18,23,24,16,22,1,2,28,5,4,3,29,14,26,9,8,7,6,25,30,10,11,12,13,15,31,33,32,35,34,36,37,39,40,38,41,42,43,44,45/E:(3,4)(7,8)(37,38,39)(40,41,42)/F:27,19,20,21,17,18,23,24,16,22,1,2,28,5,4,3,29,14,26,9,8,7,6,25,30,10,11,12,13,15,31,33,32,35,34,36,39,40,37,41,42,38,43,44,45/E:(3,4)(7,8)(37,38)(40,41)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s4d7;s1d5;d4s6;s2;s5d11;s6;;;s8;s16;s17;;s19;s19;s18;s20;s21;s7s22;s23s24;s14;s9;s26;s15s28;s13;s15s25;s14s30;d13;d14;d15;;;;;;;s10s29;s11d37s39s40;s12d38s41s42;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s31;s32;s33;s39;s40;s41;s42;/rC:-2.6383,1.8366,0;-3.5381,1.4004,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.3906,3.4001,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;-2.5603,2.8336,0;3.9567,-.5076,0;-4.3685,1.9669,0;-4.2989,2.9697,0;4.8276,.9945,0;.2215,5.1275,0;-.3245,2.7964,0;1.4241,-1.1362,0;.436,-.9143,0;;6.0978,-5.3042,0;6.4447,-4.3662,0;5.1131,-5.4785,0;.4384,.9159,0;5.8003,-3.5947,0;4.4687,-4.707,0;1.429,1.1418,0;4.809,-3.7612,0;1.1232,5.5597,0;-1.6586,3.2658,0;4.8164,-2.0112,0;-.7568,3.6981,0;5.6916,.4911,0;.6725,2.7199,0;.1449,4.1304,0;4.8315,1.9945,0;-.6038,5.6923,0;-.8893,1.9711,0;-6.3794,2.1033,0;-6.3081,3.1299,0;-5.507,.3037,0;-6.843,.7673,0;-5.1809,4.782,0;-6.5706,4.5196,0;4.8206,-1.0112,0;-5.9432,1.2035,0;-5.7445,3.956,0;-2.2252,1.5548,0;-3.575,.9017,0;3.0903,1.506,0;3.0816,-1.5052,0;-3.3516,3.8986,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;6.0972,-5.8042,0;6.59,-5.3926,0;6.8767,-4.618,0;6.7673,-3.9842,0;4.6798,-5.7279,0;5.284,-5.9484,0;-.0492,1.0264,0;.4381,1.4159,0;6.2344,-3.3466,0;5.6322,-3.1239,0;4.0353,-4.4577,0;4.1472,-5.0899,0;1.821,1.4522,0;4.3167,-3.6743,0;.9071,6.0106,0;1.3393,5.1088,0;1.5741,5.7759,0;-1.8747,3.7167,0;-1.4424,2.815,0;5.3164,-2.0133,0;4.3164,-2.0091,0;-.9729,4.149,0;5.6897,-.0089,0;6.1256,.7394,0;.9549,3.1325,0;.5576,3.848,0;-5.7875,-.1102,0;-7.2569,1.0479,0;-5.3977,5.2326,0;-7.0211,4.3028,0;
Duplicates	DB01830
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01830.sdf