CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181795_s0 (97205)

Formula C₂₉H₄₈N₂O₇

MW 536.71

InChIKey CNGHUSPOYWEVTQ-HJNKFZFLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.2

logP 3.2902

PSA 170.18

MR 143.707

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.40607

PM7_Total_Energy_ev -6652.4804

PM7_Electronic_Energy_ev -74856.83461

PM7_Dipole_Debye 5.32539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 481.87

PM7_COSMO_Volue_cubic_ang 683.18

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.804

PM7_Global_Hardness_ev 4.902

PM7_Global_Softness_ev 0.2039983680130559

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.2255

PM7_Electrophilicity_ev 2.478074357405141

OPENEYE_Name (2~{S})-5-amino-5-oxo-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic acid

SMILES C(=O)(CCC(C(=O)O)NC(=O)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)N

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)CCC(=O)N)C)C)O)C

InChI 1/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/f/h31,37H,30H2

InChI_3D 1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16-,17-,18-,19-,20-,21+,22-,23+,26-,28+,29+/m1/s1

AuxInfo 1/1/N:23,21,22,27,5,4,26,24,25,6,7,8,9,10,29,12,16,15,11,13,28,17,18,1,2,14,3,19,20,30,31,36,37,38,32,33,34,35/E:(37,38)/F:23,21,22,27,5,4,26,24,25,6,7,8,9,10,29,12,16,15,11,13,28,17,18,1,2,14,3,19,20,30,31,36,37,38,32,33,35,34/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s24;s25;s3s26;s15s23s27;s1;s2s28;d1;d2;d3;s3;s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s35;s36;s37;s38;/rC:-1.405,9.5424,0;2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-.7605,8.7778,0;2.8019,5.8952,0;-.116,8.0132,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;-1.065,10.4829,0;1.173,6.484,0;-2.3894,9.3666,0;2.4973,7.6003,0;-1.1766,6.9441,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;-.3782,9.1001,0;-1.1428,8.4556,0;3.1842,6.2175,0;2.4196,5.573,0;.2663,8.3355,0;-.4983,7.691,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;-.5728,10.5708,0;-1.3873,10.8652,0;1.003,6.0138,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181795_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.sdf

Formula	C₂₉H₄₈N₂O₇
MW	536.71
InChIKey	CNGHUSPOYWEVTQ-HJNKFZFLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.2
logP	3.2902
PSA	170.18
MR	143.707
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.40607
PM7_Total_Energy_ev	-6652.4804
PM7_Electronic_Energy_ev	-74856.83461
PM7_Dipole_Debye	5.32539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	481.87
PM7_COSMO_Volue_cubic_ang	683.18
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.804
PM7_Global_Hardness_ev	4.902
PM7_Global_Softness_ev	0.2039983680130559
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.2255
PM7_Electrophilicity_ev	2.478074357405141
OPENEYE_Name	(2~{S})-5-amino-5-oxo-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)N
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)CCC(=O)N)C)C)O)C
InChI	1/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/f/h31,37H,30H2
InChI_3D	1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16-,17-,18-,19-,20-,21+,22-,23+,26-,28+,29+/m1/s1
AuxInfo	1/1/N:23,21,22,27,5,4,26,24,25,6,7,8,9,10,29,12,16,15,11,13,28,17,18,1,2,14,3,19,20,30,31,36,37,38,32,33,34,35/E:(37,38)/F:23,21,22,27,5,4,26,24,25,6,7,8,9,10,29,12,16,15,11,13,28,17,18,1,2,14,3,19,20,30,31,36,37,38,32,33,35,34/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;;;s4;s8s9;s10;s11s13;s5;s6s8;s9s14;s10;s7s12s13;s11s15s18;s19;s20;;s1;s2;s24;s25;s3s26;s15s23s27;s1;s2s28;d1;d2;d3;s3;s16;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s35;s36;s37;s38;/rC:-1.405,9.5424,0;2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;-.7605,8.7778,0;2.8019,5.8952,0;-.116,8.0132,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;-1.065,10.4829,0;1.173,6.484,0;-2.3894,9.3666,0;2.4973,7.6003,0;-1.1766,6.9441,0;-.0603,5.6197,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;-.3782,9.1001,0;-1.1428,8.4556,0;3.1842,6.2175,0;2.4196,5.573,0;.2663,8.3355,0;-.4983,7.691,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;3.7085,4.0437,0;-.5728,10.5708,0;-1.3873,10.8652,0;1.003,6.0138,0;-.4426,5.2975,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181795_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181795_s0.sdf