CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182868 (97802)

Formula C₂₇H₄₅NO₅

MW 463.66

InChIKey WYFHJKKXWBYZIM-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.9363

PSA 98.07

MR 130.118

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.72081

PM7_Total_Energy_ev -5589.03637

PM7_Electronic_Energy_ev -56210.83159

PM7_Dipole_Debye 5.52105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.286

PM7_COSMO_Area_square_ang 469.45

PM7_COSMO_Volue_cubic_ang 601.1

PM7_Electron_Affinity_ev -0.286

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 9.829

PM7_Global_Hardness_ev 4.9145

PM7_Global_Softness_ev 0.20347949944043137

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.228625

PM7_Electrophilicity_ev 2.179571904568115

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]-methyl-amino]acetic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)N(C)CC(=O)O

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

InChI 1/C27H45NO5/c1-16(5-10-24(31)28(4)15-25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,2)22(19)14-23(30)27(20,21)3/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H45NO5/c1-16(5-10-24(31)28(4)15-25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,2)22(19)14-23(30)27(20,21)3/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1

AuxInfo 1/1/N:22,20,21,23,26,3,4,6,5,24,7,8,9,10,25,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,30,31/E:(32,33)/F:22,20,21,23,26,3,4,6,5,24,7,8,9,10,25,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;;s1;s2;s24;s15s22s26;s1s23s25;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;7.5623,9.5573,0;-.5953,-1.6456,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;7.9446,9.8795,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI182868

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.sdf

Formula	C₂₇H₄₅NO₅
MW	463.66
InChIKey	WYFHJKKXWBYZIM-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.9363
PSA	98.07
MR	130.118
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.72081
PM7_Total_Energy_ev	-5589.03637
PM7_Electronic_Energy_ev	-56210.83159
PM7_Dipole_Debye	5.52105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.286
PM7_COSMO_Area_square_ang	469.45
PM7_COSMO_Volue_cubic_ang	601.1
PM7_Electron_Affinity_ev	-0.286
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	9.829
PM7_Global_Hardness_ev	4.9145
PM7_Global_Softness_ev	0.20347949944043137
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.228625
PM7_Electrophilicity_ev	2.179571904568115
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]-methyl-amino]acetic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)N(C)CC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N(CC(=O)O)C)C)C)C
InChI	1/C27H45NO5/c1-16(5-10-24(31)28(4)15-25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,2)22(19)14-23(30)27(20,21)3/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H45NO5/c1-16(5-10-24(31)28(4)15-25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,2)22(19)14-23(30)27(20,21)3/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
AuxInfo	1/1/N:22,20,21,23,26,3,4,6,5,24,7,8,9,10,25,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,30,31/E:(32,33)/F:22,20,21,23,26,3,4,6,5,24,7,8,9,10,25,27,11,16,12,15,13,14,17,1,2,18,19,28,32,33,29,31,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;;s1;s2;s24;s15s22s26;s1s23s25;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;8.6785,8.2329,0;7.5623,9.5573,0;-.5953,-1.6456,0;2.3515,4.366,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;7.9446,9.8795,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI182868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182868.sdf